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

C18H19ClN2O4 — CID 66725148

IUPAC3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H19ClN2O4/c19-15-5-4-12(14(9-20)8-17(22)23)7-16(15)21-10-11-2-1-3-13(6-11)18(24)25/h1-7,14,21H,8-10,20H2,(H,22,23)(H,24,25)/t14-/m0/s1
InChIKeyIIKTWFLFYOBACS-AWEZNQCLSA-N
MW362.81 g/mol
LogP3.17
Rot. Bonds8

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

3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid (PubChem CID 66725148) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid
PubChem CID66725148
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H19ClN2O4/c19-15-5-4-12(14(9-20)8-17(22)23)7-16(15)21-10-11-2-1-3-13(6-11)18(24)25/h1-7,14,21H,8-10,20H2,(H,22,23)(H,24,25)/t14-/m0/s1
InChIKeyIIKTWFLFYOBACS-AWEZNQCLSA-N
XLogP3.17
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid
CID 66725010
4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride
CID 66724877
(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid
CID 66724823
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride
CID 66724976
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
(3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
CID 66724800

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid?
The IUPAC name of 3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid (CID 66725148) is 3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid?
The canonical SMILES for 3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid is NC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid?
The InChIKey is IIKTWFLFYOBACS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c19-15-5-4-12(14(9-20)8-17(22)23)7-16(15)21-10-11-2-1-3-13(6-11)18(24)25/h1-7,14,21H,8-10,20H2,(H,22,23)(H,24,25)/t14-/m0/s1.
What are the key properties of 3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid?
3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid has a molecular weight of 362.81 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid is sourced from PubChem (CID 66725148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).