(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid

C14H18N2O4S — CID 107821033

IUPAC(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CCCSc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c15-12(17)9-11(14(19)20)16-13(18)7-4-8-21-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,15,17)(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyRSZRRAQNLIMLIF-LLVKDONJSA-N
MW310.37 g/mol
LogP1.00
Rot. Bonds9

About (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid

(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid (PubChem CID 107821033) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid
PubChem CID107821033
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CCCSc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c15-12(17)9-11(14(19)20)16-13(18)7-4-8-21-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,15,17)(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyRSZRRAQNLIMLIF-LLVKDONJSA-N
XLogP1.00
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid with MolForge

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Related Compounds

methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193
4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
CID 43240166
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
CID 43175940
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
CID 103870299
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid?
The IUPAC name of (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid (CID 107821033) is (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid?
The canonical SMILES for (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid is NC(=O)C[C@@H](NC(=O)CCCSc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid?
The InChIKey is RSZRRAQNLIMLIF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O4S/c15-12(17)9-11(14(19)20)16-13(18)7-4-8-21-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,15,17)(H,16,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid?
(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid has a molecular weight of 310.37 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid is sourced from PubChem (CID 107821033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).