5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid

C14H20N2O3 — CID 107569648

IUPAC5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
SMILESCCC[C@H](N)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-4-5-12(15)13(17)16-10-6-8(2)9(3)11(7-10)14(18)19/h6-7,12H,4-5,15H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyZNWKDSZZBIVMRX-LBPRGKRZSA-N
MW264.32 g/mol
LogP2.07
Rot. Bonds5

About 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid

5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid (PubChem CID 107569648) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
PubChem CID107569648
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
SMILESCCC[C@H](N)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-4-5-12(15)13(17)16-10-6-8(2)9(3)11(7-10)14(18)19/h6-7,12H,4-5,15H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyZNWKDSZZBIVMRX-LBPRGKRZSA-N
XLogP2.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-aminopentanoylamino)-2-methylbenzoic acid
CID 63654195
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026
5-(2-aminopentanoylamino)-2-methylbenzamide;hydrochloride
CID 119316574
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
4-[[(2R)-2-aminopentanoyl]amino]-2-methoxybenzoic acid
CID 107570971
2-amino-N-(3,4,5-trifluorophenyl)pentanamide
CID 62814039
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023087
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
5-[(2-amino-2-methylpentanoyl)amino]-2,3-dimethylbenzoic acid
CID 63020011
2-amino-N-(3,5-dichloro-4-hydroxyphenyl)pentanamide
CID 107680705

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid (CID 107569648) is 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid is CCC[C@H](N)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid?
The InChIKey is ZNWKDSZZBIVMRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-5-12(15)13(17)16-10-6-8(2)9(3)11(7-10)14(18)19/h6-7,12H,4-5,15H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid?
5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 107569648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).