(3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane

C54H103N5O18S — CID 162250960

IUPAC(3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane
SMILESC.C.C.CC(=O)[C@H](C)N.CC[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(=O)O
InChIInChI=1S/C47H82N4O17S.C4H9NO.3CH4/c1-2-36(40(54)30-37(31-52)46(61)62)34-69-35-44(58)49-22-21-48-42(56)32-68-29-27-66-25-23-50-43(57)33-67-28-26-65-24-15-16-38(53)19-20-39(47(63)64)51-41(55)17-13-11-9-7-5-3-4-6-8-10-12-14-18-45(59)60;1-3(5)4(2)6;;;/h36-37,39,52H,2-35H2,1H3,(H,48,56)(H,49,58)(H,50,57)(H,51,55)(H,59,60)(H,61,62)(H,63,64);3H,5H2,1-2H3;3*1H4/t36-,37-,39-;3-;;;/m00.../s1
InChIKeyZXZFPBVEDUBLPI-KXPFBCBGSA-N
MW1142.50 g/mol
LogP4.89
Rot. Bonds51

About (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane

(3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane (PubChem CID 162250960) has the molecular formula C54H103N5O18S and a molecular weight of 1142.50 g/mol. Its IUPAC name is (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane.

Molecular Properties

Compound Name(3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane
PubChem CID162250960
Molecular FormulaC54H103N5O18S
Molecular Weight1142.50 g/mol
Exact Mass1141.70
IUPAC Name(3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane
SMILESC.C.C.CC(=O)[C@H](C)N.CC[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(=O)O
InChIInChI=1S/C47H82N4O17S.C4H9NO.3CH4/c1-2-36(40(54)30-37(31-52)46(61)62)34-69-35-44(58)49-22-21-48-42(56)32-68-29-27-66-25-23-50-43(57)33-67-28-26-65-24-15-16-38(53)19-20-39(47(63)64)51-41(55)17-13-11-9-7-5-3-4-6-8-10-12-14-18-45(59)60;1-3(5)4(2)6;;;/h36-37,39,52H,2-35H2,1H3,(H,48,56)(H,49,58)(H,50,57)(H,51,55)(H,59,60)(H,61,62)(H,63,64);3H,5H2,1-2H3;3*1H4/t36-,37-,39-;3-;;;/m00.../s1
InChIKeyZXZFPBVEDUBLPI-KXPFBCBGSA-N
XLogP4.89
TPSA362.68 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds51
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.50
LogP ≤ 54.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
CID 158763233
(3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 157480234
12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid
CID 160756132
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 159527313
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 159546001
(2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium
CID 160866046
(2S)-2-aminopropanal;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxypropyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid;yttrium
CID 161425596
(2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid
CID 162202128
12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 130368723
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 162098602
2-[3-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-(11-carboxyundecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-oxopropyl]-9-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanyl-8-oxononanoic acid
CID 158310443
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;methane
CID 160854702

Frequently Asked Questions

What is the IUPAC name of (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane?
The IUPAC name of (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane (CID 162250960) is (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane.
What is the SMILES notation for (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane?
The canonical SMILES for (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane is C.C.C.CC(=O)[C@H](C)N.CC[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(=O)O.
What is the InChIKey of (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane?
The InChIKey is ZXZFPBVEDUBLPI-KXPFBCBGSA-N. The full InChI is InChI=1S/C47H82N4O17S.C4H9NO.3CH4/c1-2-36(40(54)30-37(31-52)46(61)62)34-69-35-44(58)49-22-21-48-42(56)32-68-29-27-66-25-23-50-43(57)33-67-28-26-65-24-15-16-38(53)19-20-39(47(63)64)51-41(55)17-13-11-9-7-5-3-4-6-8-10-12-14-18-45(59)60;1-3(5)4(2)6;;;/h36-37,39,52H,2-35H2,1H3,(H,48,56)(H,49,58)(H,50,57)(H,51,55)(H,59,60)(H,61,62)(H,63,64);3H,5H2,1-2H3;3*1H4/t36-,37-,39-;3-;;;/m00.../s1.
What are the key properties of (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane?
(3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane has a molecular weight of 1142.50 g/mol, XLogP of 4.89, 51 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-aminobutan-2-one;16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-2-ethyl-6-hydroxy-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid;methane is sourced from PubChem (CID 162250960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).