4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid

C9H18N2O3S — CID 104907974

IUPAC4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
SMILESCSCC[C@@H](N)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O3S/c1-15-6-4-7(10)9(14)11-5-2-3-8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKeyWBFOFABRLTUQFO-SSDOTTSWSA-N
MW234.32 g/mol
LogP0.05
Rot. Bonds8

About 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid

4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid (PubChem CID 104907974) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
PubChem CID104907974
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
SMILESCSCC[C@@H](N)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O3S/c1-15-6-4-7(10)9(14)11-5-2-3-8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKeyWBFOFABRLTUQFO-SSDOTTSWSA-N
XLogP0.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
4-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]-5-methylhexanoic acid
CID 104908546
4-(2-aminohexanoylamino)butanoic acid
CID 61157473
(2R)-2-amino-N-(7-methyloctyl)-4-methylsulfanylbutanamide
CID 104908132
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
4-amino-5-[(4-amino-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64890076
4-(2,3-diaminopropanoylamino)butanoic acid
CID 123677811
2-[2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]ethoxy]acetic acid
CID 104908717
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid (CID 104907974) is 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid is CSCC[C@@H](N)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid?
The InChIKey is WBFOFABRLTUQFO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-15-6-4-7(10)9(14)11-5-2-3-8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m1/s1.
What are the key properties of 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid?
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid has a molecular weight of 234.32 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 104907974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).