(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid

C14H19BrN2O4 — CID 107146231

IUPAC(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cc(OC)ccc1Br)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-3-4-5-11(13(18)19)16-14(20)17-12-8-9(21-2)6-7-10(12)15/h6-8,11H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyMMWHBYZVSYGEFB-NSHDSACASA-N
MW359.22 g/mol
LogP3.22
Rot. Bonds7

About (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid

(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid (PubChem CID 107146231) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
PubChem CID107146231
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cc(OC)ccc1Br)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-3-4-5-11(13(18)19)16-14(20)17-12-8-9(21-2)6-7-10(12)15/h6-8,11H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyMMWHBYZVSYGEFB-NSHDSACASA-N
XLogP3.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758
N-(2-bromo-5-methoxyphenyl)pentanamide
CID 62416800
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]hexanoic acid
CID 61184596
(2R)-2-amino-N-(2-bromo-5-methoxyphenyl)pentanamide
CID 113264050
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840288
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
(2S)-2-[[2-(methoxymethyl)phenyl]carbamoylamino]hexanoic acid
CID 107145726
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
CID 107145410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid (CID 107146231) is (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)Nc1cc(OC)ccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid?
The InChIKey is MMWHBYZVSYGEFB-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-3-4-5-11(13(18)19)16-14(20)17-12-8-9(21-2)6-7-10(12)15/h6-8,11H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid?
(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid has a molecular weight of 359.22 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107146231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).