(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid

C16H13NO3 — CID 100968088

IUPAC(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
SMILESO=C=N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H13NO3/c18-11-17-15(16(19)20)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15H,10H2,(H,19,20)/t15-/m0/s1
InChIKeyRBWLTWFHKONZFM-HNNXBMFYSA-N
MW267.28 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid

(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid (PubChem CID 100968088) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
PubChem CID100968088
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
SMILESO=C=N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H13NO3/c18-11-17-15(16(19)20)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15H,10H2,(H,19,20)/t15-/m0/s1
InChIKeyRBWLTWFHKONZFM-HNNXBMFYSA-N
XLogP2.69
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
2-isocyanato-3-phenylpropanamide
CID 151880356
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 174375456
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 174282447
(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid
CID 140967906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid (CID 100968088) is (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid is O=C=N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid?
The InChIKey is RBWLTWFHKONZFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-11-17-15(16(19)20)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15H,10H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid?
(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 100968088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).