(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid

C17H29NO5S — CID 159506357

IUPAC(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid
SMILESCC(C)SC(C)C(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C17H29NO5S/c1-10(2)17(23)13(6-9-16(21)22)18-15(20)8-7-14(19)12(5)24-11(3)4/h10-13H,6-9H2,1-5H3,(H,18,20)(H,21,22)/t12?,13-/m0/s1
InChIKeyKUSCWELCAYVHDB-ABLWVSNPSA-N
MW359.49 g/mol
LogP2.44
Rot. Bonds12

About (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid

(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid (PubChem CID 159506357) has the molecular formula C17H29NO5S and a molecular weight of 359.49 g/mol. Its IUPAC name is (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid.

Molecular Properties

Compound Name(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid
PubChem CID159506357
Molecular FormulaC17H29NO5S
Molecular Weight359.49 g/mol
Exact Mass359.18
IUPAC Name(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid
SMILESCC(C)SC(C)C(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C17H29NO5S/c1-10(2)17(23)13(6-9-16(21)22)18-15(20)8-7-14(19)12(5)24-11(3)4/h10-13H,6-9H2,1-5H3,(H,18,20)(H,21,22)/t12?,13-/m0/s1
InChIKeyKUSCWELCAYVHDB-ABLWVSNPSA-N
XLogP2.44
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid with MolForge

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Related Compounds

N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide
CID 159575972
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide
CID 137410427
ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid
CID 177135801
N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide
CID 126587157
5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
CID 177095418
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid
CID 3011852
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid?
The IUPAC name of (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid (CID 159506357) is (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid.
What is the SMILES notation for (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid?
The canonical SMILES for (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid is CC(C)SC(C)C(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)C(C)C.
What is the InChIKey of (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid?
The InChIKey is KUSCWELCAYVHDB-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H29NO5S/c1-10(2)17(23)13(6-9-16(21)22)18-15(20)8-7-14(19)12(5)24-11(3)4/h10-13H,6-9H2,1-5H3,(H,18,20)(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid?
(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid has a molecular weight of 359.49 g/mol, XLogP of 2.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid is sourced from PubChem (CID 159506357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).