(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid

C27H27NO4S — CID 87951997

IUPAC(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO4S/c1-19(29)33-18-23(17-20-11-5-2-6-12-20)26(30)28-25(27(31)32)24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23-25H,17-18H2,1H3,(H,28,30)(H,31,32)/t23?,25-/m0/s1
InChIKeyIKUIRYFEKGGYMR-YNMFNDETSA-N
MW461.58 g/mol
LogP4.53
Rot. Bonds10

About (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid

(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid (PubChem CID 87951997) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
PubChem CID87951997
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO4S/c1-19(29)33-18-23(17-20-11-5-2-6-12-20)26(30)28-25(27(31)32)24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23-25H,17-18H2,1H3,(H,28,30)(H,31,32)/t23?,25-/m0/s1
InChIKeyIKUIRYFEKGGYMR-YNMFNDETSA-N
XLogP4.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid
CID 88726693
(2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid
CID 139831324
S-[3-[[(2R)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390713
S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390711
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid (CID 87951997) is (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid is CC(=O)SCC(Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid?
The InChIKey is IKUIRYFEKGGYMR-YNMFNDETSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-19(29)33-18-23(17-20-11-5-2-6-12-20)26(30)28-25(27(31)32)24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23-25H,17-18H2,1H3,(H,28,30)(H,31,32)/t23?,25-/m0/s1.
What are the key properties of (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid?
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid has a molecular weight of 461.58 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid is sourced from PubChem (CID 87951997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).