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

C13H17NO5 — CID 42255068

IUPAC(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1cc(OC)cc(OC)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-4-11(13(16)17)14-12(15)8-5-9(18-2)7-10(6-8)19-3/h5-7,11H,4H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyAHTBYCJHKCZHOD-NSHDSACASA-N
MW267.28 g/mol
LogP1.30
Rot. Bonds6

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

(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid (PubChem CID 42255068) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
PubChem CID42255068
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1cc(OC)cc(OC)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-4-11(13(16)17)14-12(15)8-5-9(18-2)7-10(6-8)19-3/h5-7,11H,4H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyAHTBYCJHKCZHOD-NSHDSACASA-N
XLogP1.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethoxybenzoyl)amino]-4-methylpent-4-enoic acid
CID 146137095
2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid
CID 119223842
N-ethyl-3,5-dimethoxybenzamide
CID 4286127
N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide
CID 61120314
2-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43387212
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80539032
3-[(3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167276
(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
CID 104978924
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid (CID 42255068) is (2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid is CC[C@H](NC(=O)c1cc(OC)cc(OC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid?
The InChIKey is AHTBYCJHKCZHOD-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO5/c1-4-11(13(16)17)14-12(15)8-5-9(18-2)7-10(6-8)19-3/h5-7,11H,4H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid?
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 42255068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).