(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid

C14H19NO5 — CID 61137607

IUPAC(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H19NO5/c1-8(2)12(14(17)18)15-13(16)10-7-9(19-3)5-6-11(10)20-4/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyQGXMPLPHCHORIN-LBPRGKRZSA-N
MW281.31 g/mol
LogP1.54
Rot. Bonds6

About (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 61137607) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID61137607
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H19NO5/c1-8(2)12(14(17)18)15-13(16)10-7-9(19-3)5-6-11(10)20-4/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyQGXMPLPHCHORIN-LBPRGKRZSA-N
XLogP1.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 80504248
2-[(2,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 43357821
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
N-but-3-yn-2-yl-2,5-dimethoxybenzamide
CID 114389664
(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137053
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009289
2,5-dimethoxy-N-[(S)-(4-methoxyphenyl)-phenylmethyl]benzamide
CID 9118748
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752
(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
CID 61174665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid (CID 61137607) is (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid is COc1ccc(OC)c(C(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is QGXMPLPHCHORIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8(2)12(14(17)18)15-13(16)10-7-9(19-3)5-6-11(10)20-4/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 61137607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).