4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid

C14H20N2O3 — CID 104698691

IUPAC4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
SMILESCC(C)C[C@H](N)C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-9(2)8-12(15)13(17)16(3)11-6-4-10(5-7-11)14(18)19/h4-7,9,12H,8,15H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyGVZUZTUOWJMOQN-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.72
Rot. Bonds5

About 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid

4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid (PubChem CID 104698691) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
PubChem CID104698691
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
SMILESCC(C)C[C@H](N)C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-9(2)8-12(15)13(17)16(3)11-6-4-10(5-7-11)14(18)19/h4-7,9,12H,8,15H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyGVZUZTUOWJMOQN-LBPRGKRZSA-N
XLogP1.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid
CID 113442786
(2R)-2-amino-N-(4-ethylphenyl)-N,4-dimethylpentanamide
CID 104903373
4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid
CID 104697933
4-[2-cyclopropylpropanoyl(methyl)amino]benzoic acid
CID 104698132
2-amino-N-(4-tert-butylphenyl)-3-hydroxy-N-methylpropanamide
CID 115179679
4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid
CID 104698191
2-amino-3-hydroxy-N-methyl-N-(4-methylphenyl)propanamide
CID 115179676
2-amino-N-(4-hydroxyphenyl)-N-methylbutanamide
CID 107734416
4-[2-ethylhexanoyl(methyl)amino]benzoic acid
CID 104698018
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
2-amino-N,4-dimethylpentanehydrazide
CID 116848873
4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid
CID 104698761

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid (CID 104698691) is 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid is CC(C)C[C@H](N)C(=O)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid?
The InChIKey is GVZUZTUOWJMOQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)8-12(15)13(17)16(3)11-6-4-10(5-7-11)14(18)19/h4-7,9,12H,8,15H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid?
4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid is sourced from PubChem (CID 104698691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).