2-[(2S)-2-(carboxyamino)propyl]benzoic acid

C11H13NO4 — CID 69006409

IUPAC2-[(2S)-2-(carboxyamino)propyl]benzoic acid
SMILESC[C@@H](Cc1ccccc1C(=O)O)NC(=O)O
InChIInChI=1S/C11H13NO4/c1-7(12-11(15)16)6-8-4-2-3-5-9(8)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyPAFORULMJXZANG-ZETCQYMHSA-N
MW223.23 g/mol
LogP1.58
Rot. Bonds4

About 2-[(2S)-2-(carboxyamino)propyl]benzoic acid

2-[(2S)-2-(carboxyamino)propyl]benzoic acid (PubChem CID 69006409) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[(2S)-2-(carboxyamino)propyl]benzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-(carboxyamino)propyl]benzoic acid
PubChem CID69006409
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-[(2S)-2-(carboxyamino)propyl]benzoic acid
SMILESC[C@@H](Cc1ccccc1C(=O)O)NC(=O)O
InChIInChI=1S/C11H13NO4/c1-7(12-11(15)16)6-8-4-2-3-5-9(8)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyPAFORULMJXZANG-ZETCQYMHSA-N
XLogP1.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid
CID 67083581
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 541803
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]benzoic acid
CID 93366028
2-ethylbenzoic acid;tungsten
CID 23518478
2-amino-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 60933669
2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid
CID 120550293
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
1-(2-hydroxy-1-phenylethyl)-3-[1-(2-methylphenyl)propan-2-yl]urea
CID 110901372
2-(2-carboxy-2-phenylethyl)benzoic acid
CID 67665092
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(carboxyamino)propyl]benzoic acid?
The IUPAC name of 2-[(2S)-2-(carboxyamino)propyl]benzoic acid (CID 69006409) is 2-[(2S)-2-(carboxyamino)propyl]benzoic acid.
What is the SMILES notation for 2-[(2S)-2-(carboxyamino)propyl]benzoic acid?
The canonical SMILES for 2-[(2S)-2-(carboxyamino)propyl]benzoic acid is C[C@@H](Cc1ccccc1C(=O)O)NC(=O)O.
What is the InChIKey of 2-[(2S)-2-(carboxyamino)propyl]benzoic acid?
The InChIKey is PAFORULMJXZANG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(12-11(15)16)6-8-4-2-3-5-9(8)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of 2-[(2S)-2-(carboxyamino)propyl]benzoic acid?
2-[(2S)-2-(carboxyamino)propyl]benzoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(carboxyamino)propyl]benzoic acid is sourced from PubChem (CID 69006409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).