4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid

C14H20N2O4 — CID 107208045

IUPAC4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C14H20N2O4/c1-4-8(2)12(15)13(17)16-9-5-6-10(14(18)19)11(7-9)20-3/h5-8,12H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t8?,12-/m0/s1
InChIKeyBUENCRRPALGTAH-MYIOLCAUSA-N
MW280.32 g/mol
LogP1.71
Rot. Bonds6

About 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid

4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid (PubChem CID 107208045) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid
PubChem CID107208045
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C14H20N2O4/c1-4-8(2)12(15)13(17)16-9-5-6-10(14(18)19)11(7-9)20-3/h5-8,12H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t8?,12-/m0/s1
InChIKeyBUENCRRPALGTAH-MYIOLCAUSA-N
XLogP1.71
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-amino-N-(3,4-dimethoxyphenyl)-3-methylpentanamide
CID 42313650
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)-3-methylpentanamide
CID 113314970
4-[[(2R)-2-aminopentanoyl]amino]-2-methoxybenzoic acid
CID 107570971
2-amino-N-(3-chloro-4-methoxyphenyl)-3-methylpentanamide
CID 24707805
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-methoxybenzoic acid
CID 107208073
4-(3-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208106
4-(4-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208189
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
2-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylpentanamide
CID 119699423
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid
CID 107209399

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid (CID 107208045) is 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid is CCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid?
The InChIKey is BUENCRRPALGTAH-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-8(2)12(15)13(17)16-9-5-6-10(14(18)19)11(7-9)20-3/h5-8,12H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t8?,12-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid?
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 107208045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).