(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid

C14H16BrNO5 — CID 107981579

IUPAC(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
SMILESCc1cccc(C(=O)N[C@H](CCCC(=O)O)C(=O)O)c1Br
InChIInChI=1S/C14H16BrNO5/c1-8-4-2-5-9(12(8)15)13(19)16-10(14(20)21)6-3-7-11(17)18/h2,4-5,10H,3,6-7H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m1/s1
InChIKeyAVYLFHSEPXHTEL-SNVBAGLBSA-N
MW358.19 g/mol
LogP2.20
Rot. Bonds7

About (2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid

(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid (PubChem CID 107981579) 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]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
PubChem CID107981579
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
SMILESCc1cccc(C(=O)N[C@H](CCCC(=O)O)C(=O)O)c1Br
InChIInChI=1S/C14H16BrNO5/c1-8-4-2-5-9(12(8)15)13(19)16-10(14(20)21)6-3-7-11(17)18/h2,4-5,10H,3,6-7H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m1/s1
InChIKeyAVYLFHSEPXHTEL-SNVBAGLBSA-N
XLogP2.20
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107981575
2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
CID 107981530
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
CID 107981531
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]hexanedioic acid
CID 107831579
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823072
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid
CID 140977683
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid?
The IUPAC name of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid (CID 107981579) is (2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid?
The canonical SMILES for (2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid is Cc1cccc(C(=O)N[C@H](CCCC(=O)O)C(=O)O)c1Br.
What is the InChIKey of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid?
The InChIKey is AVYLFHSEPXHTEL-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-8-4-2-5-9(12(8)15)13(19)16-10(14(20)21)6-3-7-11(17)18/h2,4-5,10H,3,6-7H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid?
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid has a molecular weight of 358.19 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid is sourced from PubChem (CID 107981579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).