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

C14H18BrNO5 — CID 61137053

IUPAC(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1cc(Br)c(OC)c(C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H18BrNO5/c1-7(2)11(14(18)19)16-13(17)9-5-8(20-3)6-10(15)12(9)21-4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyIQTCCBMROOFLAC-NSHDSACASA-N
MW360.20 g/mol
LogP2.31
Rot. Bonds6

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

(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 61137053) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID61137053
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1cc(Br)c(OC)c(C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H18BrNO5/c1-7(2)11(14(18)19)16-13(17)9-5-8(20-3)6-10(15)12(9)21-4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyIQTCCBMROOFLAC-NSHDSACASA-N
XLogP2.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide
CID 24638571
3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide
CID 79027472
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
3-bromo-N,2,5-trimethoxybenzamide
CID 60713137
3-bromo-2,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 24625138
2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 80504248
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 43404116
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
(2R)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79011316
(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide
CID 106179978
3-bromo-N-(3,4-dimethoxyphenyl)-2,5-dimethoxybenzamide
CID 17493489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid (CID 61137053) is (2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid is COc1cc(Br)c(OC)c(C(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is IQTCCBMROOFLAC-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-7(2)11(14(18)19)16-13(17)9-5-8(20-3)6-10(15)12(9)21-4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 360.20 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 61137053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).