3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid

C17H15Cl2NO4 — CID 66725014

IUPAC3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(-c2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C17H15Cl2NO4/c18-13-4-10(3-11(5-13)17(23)24)14-6-9(1-2-15(14)19)12(8-20)7-16(21)22/h1-6,12H,7-8,20H2,(H,21,22)(H,23,24)/t12-/m0/s1
InChIKeyMEMSLJZAXGFAIL-LBPRGKRZSA-N
MW368.22 g/mol
LogP3.88
Rot. Bonds6

About 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid

3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid (PubChem CID 66725014) has the molecular formula C17H15Cl2NO4 and a molecular weight of 368.22 g/mol. Its IUPAC name is 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid
PubChem CID66725014
Molecular FormulaC17H15Cl2NO4
Molecular Weight368.22 g/mol
Exact Mass367.04
IUPAC Name3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(-c2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C17H15Cl2NO4/c18-13-4-10(3-11(5-13)17(23)24)14-6-9(1-2-15(14)19)12(8-20)7-16(21)22/h1-6,12H,7-8,20H2,(H,21,22)(H,23,24)/t12-/m0/s1
InChIKeyMEMSLJZAXGFAIL-LBPRGKRZSA-N
XLogP3.88
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid?
The IUPAC name of 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid (CID 66725014) is 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid.
What is the SMILES notation for 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid?
The canonical SMILES for 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid is NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2cc(Cl)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid?
The InChIKey is MEMSLJZAXGFAIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15Cl2NO4/c18-13-4-10(3-11(5-13)17(23)24)14-6-9(1-2-15(14)19)12(8-20)7-16(21)22/h1-6,12H,7-8,20H2,(H,21,22)(H,23,24)/t12-/m0/s1.
What are the key properties of 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid?
3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid has a molecular weight of 368.22 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid is sourced from PubChem (CID 66725014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).