(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C14H16BrNO5 — CID 107981575

IUPAC(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)c1cccc(C)c1Br)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-8-4-3-5-9(12(8)15)13(18)16-10(14(19)20)6-7-11(17)21-2/h3-5,10H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyJJDVFMCMQWZWFX-SNVBAGLBSA-N
MW358.19 g/mol
LogP1.89
Rot. Bonds6

About (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107981575) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107981575
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)c1cccc(C)c1Br)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-8-4-3-5-9(12(8)15)13(18)16-10(14(19)20)6-7-11(17)21-2/h3-5,10H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyJJDVFMCMQWZWFX-SNVBAGLBSA-N
XLogP1.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
CID 107981579
2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107949455
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
5-methoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 82786310
(2R)-5-methoxy-2-[(2-methylpyridine-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820710
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
CID 107981530
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2R)-5-methoxy-5-oxo-2-[(2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 107820528
5-methoxy-2-[(3-methylpyridine-2-carbonyl)amino]-5-oxopentanoic acid
CID 82786990
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107981575) is (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)c1cccc(C)c1Br)C(=O)O.
What is the InChIKey of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is JJDVFMCMQWZWFX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-8-4-3-5-9(12(8)15)13(18)16-10(14(19)20)6-7-11(17)21-2/h3-5,10H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 358.19 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107981575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).