2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid

C18H13N3O5 — CID 88920387

IUPAC2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid
SMILESO=C=Nc1ccc(CC(NC(=O)c2ccc(N=C=O)cc2)C(=O)O)cc1
InChIInChI=1S/C18H13N3O5/c22-10-19-14-5-1-12(2-6-14)9-16(18(25)26)21-17(24)13-3-7-15(8-4-13)20-11-23/h1-8,16H,9H2,(H,21,24)(H,25,26)
InChIKeyOTGHVFTZZLDVPV-UHFFFAOYSA-N
MW351.32 g/mol
LogP2.05
Rot. Bonds7

About 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid

2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid (PubChem CID 88920387) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid
PubChem CID88920387
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid
SMILESO=C=Nc1ccc(CC(NC(=O)c2ccc(N=C=O)cc2)C(=O)O)cc1
InChIInChI=1S/C18H13N3O5/c22-10-19-14-5-1-12(2-6-14)9-16(18(25)26)21-17(24)13-3-7-15(8-4-13)20-11-23/h1-8,16H,9H2,(H,21,24)(H,25,26)
InChIKeyOTGHVFTZZLDVPV-UHFFFAOYSA-N
XLogP2.05
TPSA125.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 154072458

Frequently Asked Questions

What is the IUPAC name of 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid?
The IUPAC name of 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid (CID 88920387) is 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid.
What is the SMILES notation for 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid?
The canonical SMILES for 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid is O=C=Nc1ccc(CC(NC(=O)c2ccc(N=C=O)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid?
The InChIKey is OTGHVFTZZLDVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c22-10-19-14-5-1-12(2-6-14)9-16(18(25)26)21-17(24)13-3-7-15(8-4-13)20-11-23/h1-8,16H,9H2,(H,21,24)(H,25,26).
What are the key properties of 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid?
2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid has a molecular weight of 351.32 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid is sourced from PubChem (CID 88920387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).