(3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid

C9H18N2O4S — CID 16741132

IUPAC(3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)[C@@H](O)S
InChIInChI=1S/C9H18N2O4S/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7,9,15-16H,3,10H2,1-2H3,(H,11,14)(H,12,13)/t5-,7-,9-/m0/s1
InChIKeyVKNAOEVSPVGRPN-GCHGDONOSA-N
MW250.32 g/mol
LogP-0.82
Rot. Bonds6

About (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid

(3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid (PubChem CID 16741132) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid
PubChem CID16741132
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name(3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)[C@@H](O)S
InChIInChI=1S/C9H18N2O4S/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7,9,15-16H,3,10H2,1-2H3,(H,11,14)(H,12,13)/t5-,7-,9-/m0/s1
InChIKeyVKNAOEVSPVGRPN-GCHGDONOSA-N
XLogP-0.82
TPSA112.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid
CID 87610116
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104867277
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid
CID 170549773
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145458879
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-fluoro-4-hydroxypentanoic acid
CID 22986894
3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid
CID 135045368
3-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoic acid
CID 107570372

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid?
The IUPAC name of (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid (CID 16741132) is (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid.
What is the SMILES notation for (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid?
The canonical SMILES for (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)[C@@H](O)S.
What is the InChIKey of (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid?
The InChIKey is VKNAOEVSPVGRPN-GCHGDONOSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7,9,15-16H,3,10H2,1-2H3,(H,11,14)(H,12,13)/t5-,7-,9-/m0/s1.
What are the key properties of (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid?
(3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.82, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-4-sulfanylbutanoic acid is sourced from PubChem (CID 16741132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).