4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride

C18H20Cl2N2O4 — CID 66724877

IUPAC4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride
SMILESCl.NC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H19ClN2O4.ClH/c19-15-6-5-13(14(9-20)8-17(22)23)7-16(15)21-10-11-1-3-12(4-2-11)18(24)25;/h1-7,14,21H,8-10,20H2,(H,22,23)(H,24,25);1H/t14-;/m0./s1
InChIKeyRDCOJQPWGVWWAX-UQKRIMTDSA-N
MW399.27 g/mol
LogP3.59
Rot. Bonds8

About 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride

4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride (PubChem CID 66724877) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride
PubChem CID66724877
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride
SMILESCl.NC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H19ClN2O4.ClH/c19-15-6-5-13(14(9-20)8-17(22)23)7-16(15)21-10-11-1-3-12(4-2-11)18(24)25;/h1-7,14,21H,8-10,20H2,(H,22,23)(H,24,25);1H/t14-;/m0./s1
InChIKeyRDCOJQPWGVWWAX-UQKRIMTDSA-N
XLogP3.59
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid
CID 66725148
(3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid
CID 66725010
(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid
CID 66724823
4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid
CID 82139713
5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride
CID 66724976
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid
CID 66725014
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
(3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
CID 66725043
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride (CID 66724877) is 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride is Cl.NC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride?
The InChIKey is RDCOJQPWGVWWAX-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H19ClN2O4.ClH/c19-15-6-5-13(14(9-20)8-17(22)23)7-16(15)21-10-11-1-3-12(4-2-11)18(24)25;/h1-7,14,21H,8-10,20H2,(H,22,23)(H,24,25);1H/t14-;/m0./s1.
What are the key properties of 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride?
4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride has a molecular weight of 399.27 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 66724877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).