4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride

C16H17ClN2O3 — CID 175395798

IUPAC4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16N2O3.ClH/c17-14(10-11-4-2-1-3-5-11)15(19)18-13-8-6-12(7-9-13)16(20)21;/h1-9,14H,10,17H2,(H,18,19)(H,20,21);1H/t14-;/m0./s1
InChIKeyQQKCLWHWCPGUKD-UQKRIMTDSA-N
MW320.78 g/mol
LogP2.32
Rot. Bonds5

About 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride

4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride (PubChem CID 175395798) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
PubChem CID175395798
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16N2O3.ClH/c17-14(10-11-4-2-1-3-5-11)15(19)18-13-8-6-12(7-9-13)16(20)21;/h1-9,14H,10,17H2,(H,18,19)(H,20,21);1H/t14-;/m0./s1
InChIKeyQQKCLWHWCPGUKD-UQKRIMTDSA-N
XLogP2.32
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654
4-[(2-amino-3-phenylpropanoyl)amino]-N-cyclopropylbenzamide;hydrochloride
CID 119276041
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,N-dipropylbenzamide;hydrochloride
CID 119282808
tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate
CID 174598628
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278732
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]cyclopropanecarboxamide
CID 119276864

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride (CID 175395798) is 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride?
The InChIKey is QQKCLWHWCPGUKD-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H16N2O3.ClH/c17-14(10-11-4-2-1-3-5-11)15(19)18-13-8-6-12(7-9-13)16(20)21;/h1-9,14H,10,17H2,(H,18,19)(H,20,21);1H/t14-;/m0./s1.
What are the key properties of 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride?
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride has a molecular weight of 320.78 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 175395798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).