(4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate

C12H19N2O5S- — CID 168787181

IUPAC(4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate
SMILESCN[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CSC(C)=O)C(C)=O
InChIInChI=1S/C12H20N2O5S/c1-7(15)10(6-20-8(2)16)14-12(19)9(13-3)4-5-11(17)18/h9-10,13H,4-6H2,1-3H3,(H,14,19)(H,17,18)/p-1/t9-,10-/m0/s1
InChIKeyAOTFJWRGFJZXDM-UWVGGRQHSA-M
MW303.36 g/mol
LogP-1.54
Rot. Bonds9

About (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate

(4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate (PubChem CID 168787181) has the molecular formula C12H19N2O5S- and a molecular weight of 303.36 g/mol. Its IUPAC name is (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate.

Molecular Properties

Compound Name(4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate
PubChem CID168787181
Molecular FormulaC12H19N2O5S-
Molecular Weight303.36 g/mol
Exact Mass303.10
IUPAC Name(4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate
SMILESCN[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CSC(C)=O)C(C)=O
InChIInChI=1S/C12H20N2O5S/c1-7(15)10(6-20-8(2)16)14-12(19)9(13-3)4-5-11(17)18/h9-10,13H,4-6H2,1-3H3,(H,14,19)(H,17,18)/p-1/t9-,10-/m0/s1
InChIKeyAOTFJWRGFJZXDM-UWVGGRQHSA-M
XLogP-1.54
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate with MolForge

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Related Compounds

S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
CID 21122768
disodium;2-acetamidopentanedioate
CID 18539436
S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
CID 161490913
N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415565
sodium 4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoate
CID 59476583
6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415474
(3S)-9-methyl-3-(methylamino)decane-2,6,7-trione
CID 135199892
sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate
CID 167548386
2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid
CID 159142858
disodium;(2S)-2-(hydroxyamino)pentanedioate
CID 87933106

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate?
The IUPAC name of (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate (CID 168787181) is (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate.
What is the SMILES notation for (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate?
The canonical SMILES for (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate is CN[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CSC(C)=O)C(C)=O.
What is the InChIKey of (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate?
The InChIKey is AOTFJWRGFJZXDM-UWVGGRQHSA-M. The full InChI is InChI=1S/C12H20N2O5S/c1-7(15)10(6-20-8(2)16)14-12(19)9(13-3)4-5-11(17)18/h9-10,13H,4-6H2,1-3H3,(H,14,19)(H,17,18)/p-1/t9-,10-/m0/s1.
What are the key properties of (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate?
(4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate has a molecular weight of 303.36 g/mol, XLogP of -1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2R)-1-acetylsulfanyl-3-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 168787181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).