(2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid

C14H24N2O5S — CID 174743577

IUPAC(2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](CS)NC(=O)CCCCC=O)C(=O)O
InChIInChI=1S/C14H24N2O5S/c1-9(2)12(14(20)21)16-13(19)10(8-22)15-11(18)6-4-3-5-7-17/h7,9-10,12,22H,3-6,8H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m1/s1
InChIKeyFZSKIHTWJPRANZ-ZYHUDNBSSA-N
MW332.42 g/mol
LogP0.39
Rot. Bonds11

About (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid

(2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid (PubChem CID 174743577) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid
PubChem CID174743577
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Name(2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](CS)NC(=O)CCCCC=O)C(=O)O
InChIInChI=1S/C14H24N2O5S/c1-9(2)12(14(20)21)16-13(19)10(8-22)15-11(18)6-4-3-5-7-17/h7,9-10,12,22H,3-6,8H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m1/s1
InChIKeyFZSKIHTWJPRANZ-ZYHUDNBSSA-N
XLogP0.39
TPSA112.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
CID 129360371
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18987915
2-(18-oxooctadecanoylamino)pentanoic acid
CID 123209154
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18240223
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18305179
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 174901814

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid (CID 174743577) is (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)[C@@H](CS)NC(=O)CCCCC=O)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid?
The InChIKey is FZSKIHTWJPRANZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-9(2)12(14(20)21)16-13(19)10(8-22)15-11(18)6-4-3-5-7-17/h7,9-10,12,22H,3-6,8H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid has a molecular weight of 332.42 g/mol, XLogP of 0.39, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[(2S)-2-(6-oxohexanoylamino)-3-sulfanylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 174743577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).