5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid

C13H17NO4 — CID 117380954

IUPAC5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
SMILESCc1cc(C(N)CCC(=O)O)cc(C(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-7-5-9(11(14)3-4-12(15)16)6-10(8(7)2)13(17)18/h5-6,11H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOXFFKXBUCMBWFD-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.87
Rot. Bonds5

About 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid

5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid (PubChem CID 117380954) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
PubChem CID117380954
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
SMILESCc1cc(C(N)CCC(=O)O)cc(C(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-7-5-9(11(14)3-4-12(15)16)6-10(8(7)2)13(17)18/h5-6,11H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOXFFKXBUCMBWFD-UHFFFAOYSA-N
XLogP1.87
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid?
The IUPAC name of 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid (CID 117380954) is 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid is Cc1cc(C(N)CCC(=O)O)cc(C(=O)O)c1C.
What is the InChIKey of 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid?
The InChIKey is OXFFKXBUCMBWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-5-9(11(14)3-4-12(15)16)6-10(8(7)2)13(17)18/h5-6,11H,3-4,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid?
5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid is sourced from PubChem (CID 117380954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).