3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid

C12H15ClN2O3 — CID 103869558

IUPAC3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
SMILESCCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-2-3-9(14)11(16)15-10-6-7(12(17)18)4-5-8(10)13/h4-6,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyYSMAIXNCMDZRQY-VIFPVBQESA-N
MW270.72 g/mol
LogP2.10
Rot. Bonds5

About 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid

3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid (PubChem CID 103869558) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
PubChem CID103869558
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
SMILESCCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-2-3-9(14)11(16)15-10-6-7(12(17)18)4-5-8(10)13/h4-6,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyYSMAIXNCMDZRQY-VIFPVBQESA-N
XLogP2.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
(2S)-2-amino-N-(2-chloro-5-methoxyphenyl)pentanamide
CID 107569473
(2S)-2-amino-N-(2-chloro-5-sulfamoylphenyl)pentanamide
CID 107568676
3-[[(2S)-2-aminohexanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 107143904
2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]pentanamide
CID 43706825
4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
CID 64896803
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
N-(5-carbamothioyl-2-chlorophenyl)-2-propylpentanamide
CID 82984602
(2S)-2-amino-N-(2-chloro-5-fluorophenyl)hexanamide
CID 103831238
(2S)-2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]hexanamide
CID 107143843

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid (CID 103869558) is 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid is CCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid?
The InChIKey is YSMAIXNCMDZRQY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-2-3-9(14)11(16)15-10-6-7(12(17)18)4-5-8(10)13/h4-6,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid?
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid has a molecular weight of 270.72 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 103869558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).