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

C13H16BrClN2O3 — CID 107146033

IUPAC(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-2-3-4-10(12(18)19)16-13(20)17-11-7-8(14)5-6-9(11)15/h5-7,10H,2-4H2,1H3,(H,18,19)(H2,16,17,20)/t10-/m0/s1
InChIKeyDNFXHMPBACKPSS-JTQLQIEISA-N
MW363.64 g/mol
LogP3.87
Rot. Bonds6

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

(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid (PubChem CID 107146033) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
PubChem CID107146033
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-2-3-4-10(12(18)19)16-13(20)17-11-7-8(14)5-6-9(11)15/h5-7,10H,2-4H2,1H3,(H,18,19)(H2,16,17,20)/t10-/m0/s1
InChIKeyDNFXHMPBACKPSS-JTQLQIEISA-N
XLogP3.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 107146519
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
1-(5-bromo-2-chlorophenyl)-3-ethylurea
CID 60981700
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid (CID 107146033) is (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)Nc1cc(Br)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid?
The InChIKey is DNFXHMPBACKPSS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-2-3-4-10(12(18)19)16-13(20)17-11-7-8(14)5-6-9(11)15/h5-7,10H,2-4H2,1H3,(H,18,19)(H2,16,17,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid?
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid has a molecular weight of 363.64 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107146033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).