4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride

C20H41N4O8PS — CID 157487080

IUPAC4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride
SMILESC.CCC.CCNC(=O)CCCC(NC(=O)CSP)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.[H][3H]
InChIInChI=1S/C16H27N4O8PS.C3H8.CH4.H2/c1-2-17-11(21)5-3-4-9(19-12(22)8-30-29)16(28)20-10(6-13(23)24)15(27)18-7-14(25)26;1-3-2;;/h9-10H,2-8,29H2,1H3,(H,17,21)(H,18,27)(H,19,22)(H,20,28)(H,23,24)(H,25,26);3H2,1-2H3;1H4;1H/i;;;1+2
InChIKeyBWVPFQVNTFLOFI-SUNKFXMWSA-N
MW530.62 g/mol
LogP0.76
Rot. Bonds15

About 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride

4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride (PubChem CID 157487080) has the molecular formula C20H41N4O8PS and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride.

Molecular Properties

Compound Name4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride
PubChem CID157487080
Molecular FormulaC20H41N4O8PS
Molecular Weight530.62 g/mol
Exact Mass530.25
IUPAC Name4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride
SMILESC.CCC.CCNC(=O)CCCC(NC(=O)CSP)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.[H][3H]
InChIInChI=1S/C16H27N4O8PS.C3H8.CH4.H2/c1-2-17-11(21)5-3-4-9(19-12(22)8-30-29)16(28)20-10(6-13(23)24)15(27)18-7-14(25)26;1-3-2;;/h9-10H,2-8,29H2,1H3,(H,17,21)(H,18,27)(H,19,22)(H,20,28)(H,23,24)(H,25,26);3H2,1-2H3;1H4;1H/i;;;1+2
InChIKeyBWVPFQVNTFLOFI-SUNKFXMWSA-N
XLogP0.76
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride with MolForge

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Launch Full Analysis

Related Compounds

4-(carboxymethylamino)-3-[[2-[[6-(ethylamino)-6-oxohexan-2-yl]-(2-phosphanylsulfanylacetyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 20645906
4-(carboxymethylamino)-3-[[6-(methylamino)-6-oxo-2-[(2-tritiophosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;ethane
CID 157170840
5-[[1,5-bis(ethylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145326538
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248567
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808
5-[[(2R)-3-[[(2R)-2-(4-carboxybutanoylamino)-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 135274397
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 166930578
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
3-amino-4-[[5-amino-1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248966
4-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 22653382
4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18219463

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride?
The IUPAC name of 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride (CID 157487080) is 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride.
What is the SMILES notation for 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride?
The canonical SMILES for 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride is C.CCC.CCNC(=O)CCCC(NC(=O)CSP)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.[H][3H].
What is the InChIKey of 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride?
The InChIKey is BWVPFQVNTFLOFI-SUNKFXMWSA-N. The full InChI is InChI=1S/C16H27N4O8PS.C3H8.CH4.H2/c1-2-17-11(21)5-3-4-9(19-12(22)8-30-29)16(28)20-10(6-13(23)24)15(27)18-7-14(25)26;1-3-2;;/h9-10H,2-8,29H2,1H3,(H,17,21)(H,18,27)(H,19,22)(H,20,28)(H,23,24)(H,25,26);3H2,1-2H3;1H4;1H/i;;;1+2.
What are the key properties of 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride?
4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride has a molecular weight of 530.62 g/mol, XLogP of 0.76, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylamino)-3-[[6-(ethylamino)-6-oxo-2-[(2-phosphanylsulfanylacetyl)amino]hexanoyl]amino]-4-oxobutanoic acid;methane;propane;tritium monohydride is sourced from PubChem (CID 157487080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).