(2S)-3-oxo-2-(tritylamino)butanoic acid

C23H21NO3 — CID 67931409

IUPAC(2S)-3-oxo-2-(tritylamino)butanoic acid
SMILESCC(=O)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C23H21NO3/c1-17(25)21(22(26)27)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,24H,1H3,(H,26,27)/t21-/m0/s1
InChIKeyRSHSAXYSVLLSHT-NRFANRHFSA-N
MW359.43 g/mol
LogP3.61
Rot. Bonds7

About (2S)-3-oxo-2-(tritylamino)butanoic acid

(2S)-3-oxo-2-(tritylamino)butanoic acid (PubChem CID 67931409) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-3-oxo-2-(tritylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-oxo-2-(tritylamino)butanoic acid
PubChem CID67931409
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name(2S)-3-oxo-2-(tritylamino)butanoic acid
SMILESCC(=O)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C23H21NO3/c1-17(25)21(22(26)27)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,24H,1H3,(H,26,27)/t21-/m0/s1
InChIKeyRSHSAXYSVLLSHT-NRFANRHFSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-3-oxo-2-(tritylamino)butanoic 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

2-acetamido-2-(tritylamino)acetic acid
CID 57262896
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
2-(tritylamino)pentanoic acid
CID 70010724
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
2-oxo-N-tritylpropanamide
CID 165388069
1-(tritylamino)ethylphosphonic acid
CID 150279074
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
(3R)-2-oxo-3-phenyl-3-(tritylamino)propanoic acid
CID 142671764
(2S)-2-(tritylamino)propanal
CID 11723234
N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid
CID 90477349
(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
CID 175799050
(2S)-3-methyl-2-(tritylamino)butanal
CID 139696692

Frequently Asked Questions

What is the IUPAC name of (2S)-3-oxo-2-(tritylamino)butanoic acid?
The IUPAC name of (2S)-3-oxo-2-(tritylamino)butanoic acid (CID 67931409) is (2S)-3-oxo-2-(tritylamino)butanoic acid.
What is the SMILES notation for (2S)-3-oxo-2-(tritylamino)butanoic acid?
The canonical SMILES for (2S)-3-oxo-2-(tritylamino)butanoic acid is CC(=O)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-oxo-2-(tritylamino)butanoic acid?
The InChIKey is RSHSAXYSVLLSHT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21NO3/c1-17(25)21(22(26)27)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,24H,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-3-oxo-2-(tritylamino)butanoic acid?
(2S)-3-oxo-2-(tritylamino)butanoic acid has a molecular weight of 359.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-oxo-2-(tritylamino)butanoic acid is sourced from PubChem (CID 67931409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).