2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid

C16H16BrNO4 — CID 120702545

IUPAC2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(Br)cc2ccccc12)C(=O)O
InChIInChI=1S/C16H16BrNO4/c1-22-7-6-14(16(20)21)18-15(19)13-9-11(17)8-10-4-2-3-5-12(10)13/h2-5,8-9,14H,6-7H2,1H3,(H,18,19)(H,20,21)
InChIKeySZXXQNWWXHWWAX-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.82
Rot. Bonds6

About 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid

2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid (PubChem CID 120702545) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid
PubChem CID120702545
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(Br)cc2ccccc12)C(=O)O
InChIInChI=1S/C16H16BrNO4/c1-22-7-6-14(16(20)21)18-15(19)13-9-11(17)8-10-4-2-3-5-12(10)13/h2-5,8-9,14H,6-7H2,1H3,(H,18,19)(H,20,21)
InChIKeySZXXQNWWXHWWAX-UHFFFAOYSA-N
XLogP2.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-(naphthalene-1-carbonylamino)propanoic acid
CID 70817249
2-[(2-iodobenzoyl)amino]-4-methoxybutanoic acid
CID 55076619
4-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 62480713
2-[(2-hydroxy-5-methylbenzoyl)amino]-4-methoxybutanoic acid
CID 55075944
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62480168
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044
(2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid
CID 22866684
2-[(2,4-dimethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 62480344
4-methoxy-2-[(4-methoxy-2-methylbenzoyl)amino]butanoic acid
CID 120703108
2-[(3-amino-3-phenylpropanoyl)amino]-4-methoxybutanoic acid
CID 62478473
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
2-[(5-fluoro-2-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120977642

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid (CID 120702545) is 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1cc(Br)cc2ccccc12)C(=O)O.
What is the InChIKey of 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is SZXXQNWWXHWWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-22-7-6-14(16(20)21)18-15(19)13-9-11(17)8-10-4-2-3-5-12(10)13/h2-5,8-9,14H,6-7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid?
2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 366.21 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).