(2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid

C14H19BrN2O4 — CID 142416074

IUPAC(2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCCOc1cc(N)c(Br)cc1C(=O)N[C@@](C)(CC)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-4-14(3,13(19)20)17-12(18)8-6-9(15)10(16)7-11(8)21-5-2/h6-7H,4-5,16H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyUYILPONLAQMZQA-AWEZNQCLSA-N
MW359.22 g/mol
LogP2.41
Rot. Bonds6

About (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid

(2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid (PubChem CID 142416074) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
PubChem CID142416074
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name(2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCCOc1cc(N)c(Br)cc1C(=O)N[C@@](C)(CC)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-4-14(3,13(19)20)17-12(18)8-6-9(15)10(16)7-11(8)21-5-2/h6-7H,4-5,16H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyUYILPONLAQMZQA-AWEZNQCLSA-N
XLogP2.41
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416082
(2R)-2-[(4-amino-2-ethoxy-5-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 142416090
(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416073
(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416081
2-[(4-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79793336
2-[(4-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 79793235
2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 113402877
(2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid
CID 162226625
1-(2-amino-5-bromo-4-ethoxyphenyl)propan-1-one
CID 175263990
2-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methylbutanoic acid
CID 79792646
4-(aminomethyl)-5-bromo-2-ethoxy-N-methylbenzamide
CID 22929731
2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 120518486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid (CID 142416074) is (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid is CCOc1cc(N)c(Br)cc1C(=O)N[C@@](C)(CC)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is UYILPONLAQMZQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-4-14(3,13(19)20)17-12(18)8-6-9(15)10(16)7-11(8)21-5-2/h6-7H,4-5,16H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid?
(2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 359.22 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 142416074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).