(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C16H16N2O4 — CID 12804970

IUPAC(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C16H16N2O4/c17-12-5-3-11(4-6-12)15(20)18-14(16(21)22)9-10-1-7-13(19)8-2-10/h1-8,14,19H,9,17H2,(H,18,20)(H,21,22)/t14-/m0/s1
InChIKeyKXKQQQIJZIRWPE-AWEZNQCLSA-N
MW300.31 g/mol
LogP1.40
Rot. Bonds5

About (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 12804970) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID12804970
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C16H16N2O4/c17-12-5-3-11(4-6-12)15(20)18-14(16(21)22)9-10-1-7-13(19)8-2-10/h1-8,14,19H,9,17H2,(H,18,20)(H,21,22)/t14-/m0/s1
InChIKeyKXKQQQIJZIRWPE-AWEZNQCLSA-N
XLogP1.40
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
(2R)-3-(4-hydroxyphenyl)-2-(pyridazine-4-carbonylamino)propanoic acid
CID 104904446
2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 167779564
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 12804970) is (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KXKQQQIJZIRWPE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O4/c17-12-5-3-11(4-6-12)15(20)18-14(16(21)22)9-10-1-7-13(19)8-2-10/h1-8,14,19H,9,17H2,(H,18,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 12804970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).