2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid

C13H17NO3S — CID 10107035

IUPAC2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid
SMILESCC(c1ccccc1)C(CS)C(=O)NCC(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(10-5-3-2-4-6-10)11(8-18)13(17)14-7-12(15)16/h2-6,9,11,18H,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyDWVAKFQCCFXMLC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.54
Rot. Bonds6

About 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid

2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid (PubChem CID 10107035) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid
PubChem CID10107035
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid
SMILESCC(c1ccccc1)C(CS)C(=O)NCC(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(10-5-3-2-4-6-10)11(8-18)13(17)14-7-12(15)16/h2-6,9,11,18H,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyDWVAKFQCCFXMLC-UHFFFAOYSA-N
XLogP1.54
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid?
The IUPAC name of 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid (CID 10107035) is 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid is CC(c1ccccc1)C(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid?
The InChIKey is DWVAKFQCCFXMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(10-5-3-2-4-6-10)11(8-18)13(17)14-7-12(15)16/h2-6,9,11,18H,7-8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid?
2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid has a molecular weight of 267.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid is sourced from PubChem (CID 10107035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).