2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid

C19H19NO4S — CID 11739812

IUPAC2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19NO4S/c21-17(22)12-20-18(23)16(11-14-7-3-1-4-8-14)13-25-19(24)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyBHNDMPJSOPPJQF-INIZCTEOSA-N
MW357.43 g/mol
LogP2.62
Rot. Bonds8

About 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid

2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid (PubChem CID 11739812) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
PubChem CID11739812
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19NO4S/c21-17(22)12-20-18(23)16(11-14-7-3-1-4-8-14)13-25-19(24)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyBHNDMPJSOPPJQF-INIZCTEOSA-N
XLogP2.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid
CID 11448220
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate
CID 20540920
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
CID 139824276
2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide
CID 58581908
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 139824278
2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane
CID 158374603
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2R)-3-benzoylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145405368
methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride
CID 131876714

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid (CID 11739812) is 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](CSC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is BHNDMPJSOPPJQF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO4S/c21-17(22)12-20-18(23)16(11-14-7-3-1-4-8-14)13-25-19(24)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid?
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 357.43 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 11739812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).