2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid

C13H17NO3S — CID 82042816

IUPAC2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid
SMILESCC(C)C(Sc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(2)12(13(17)14-8-11(15)16)18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyCBPNSBZUWVCTAI-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.00
Rot. Bonds6

About 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid

2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid (PubChem CID 82042816) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid
PubChem CID82042816
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid
SMILESCC(C)C(Sc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(2)12(13(17)14-8-11(15)16)18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyCBPNSBZUWVCTAI-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370
(2S)-N-ethyl-2-phenylsulfanylpropanamide
CID 875325
2-[[(2R)-2-amino-3-benzhydrylsulfanylpropanoyl]amino]acetic acid
CID 91976170
2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
CID 161158592
(2R)-2-amino-N-(2-phenylsulfanylpropyl)propanamide;hydrochloride
CID 119335478
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methyl-2-phenylsulfanylbutanamide
CID 52876063
2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129096946
(E,2R,3S)-N-benzyl-3-methyl-5-phenyl-2-phenylsulfanylpent-4-enamide
CID 164898997
3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide
CID 53350098
3-methyl-2-(4-methylphenyl)sulfanylbutanehydrazide
CID 63580962
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetic acid
CID 21117270
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid?
The IUPAC name of 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid (CID 82042816) is 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid is CC(C)C(Sc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid?
The InChIKey is CBPNSBZUWVCTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(2)12(13(17)14-8-11(15)16)18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid?
2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid has a molecular weight of 267.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid is sourced from PubChem (CID 82042816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).