(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid

C13H17NO3S — CID 119372714

IUPAC(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
SMILESCCCSCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-2-8-18-9-11(15)14-12(13(16)17)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyIWHZHLQVVCDDDE-LBPRGKRZSA-N
MW267.35 g/mol
LogP2.07
Rot. Bonds7

About (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid

(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid (PubChem CID 119372714) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
PubChem CID119372714
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
SMILESCCCSCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-2-8-18-9-11(15)14-12(13(16)17)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyIWHZHLQVVCDDDE-LBPRGKRZSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid
CID 104569833
(2R)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-2-phenylacetic acid
CID 119368058
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
(2R)-2-phenyl-2-(3-phenylpentanoylamino)acetic acid
CID 119368014
(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
CID 94218923
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
2-[(2-methoxyacetyl)amino]-2-phenylacetic acid
CID 16776085
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid?
The IUPAC name of (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid (CID 119372714) is (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid is CCCSCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid?
The InChIKey is IWHZHLQVVCDDDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-8-18-9-11(15)14-12(13(16)17)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid?
(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid has a molecular weight of 267.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid is sourced from PubChem (CID 119372714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).