2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid

C13H17ClN2O3 — CID 61158389

IUPAC2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-7(2)11(15)12(17)16-10-5-4-8(14)6-9(10)13(18)19/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7-,11-/m0/s1
InChIKeyFUNZGXVKRWBDNC-CPCISQLKSA-N
MW284.74 g/mol
LogP2.35
Rot. Bonds5

About 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid (PubChem CID 61158389) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
PubChem CID61158389
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-7(2)11(15)12(17)16-10-5-4-8(14)6-9(10)13(18)19/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7-,11-/m0/s1
InChIKeyFUNZGXVKRWBDNC-CPCISQLKSA-N
XLogP2.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid with MolForge

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Related Compounds

methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
CID 61173703
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 61202417
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid (CID 61158389) is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid is CC[C@H](C)[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid?
The InChIKey is FUNZGXVKRWBDNC-CPCISQLKSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-7(2)11(15)12(17)16-10-5-4-8(14)6-9(10)13(18)19/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7-,11-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid?
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 61158389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).