(2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide

C13H18BrN3O4 — CID 44633280

IUPAC(2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
SMILESC[C@@H](O)[C@H](NC(=O)NCCc1cccc(Br)c1)C(=O)NO
InChIInChI=1S/C13H18BrN3O4/c1-8(18)11(12(19)17-21)16-13(20)15-6-5-9-3-2-4-10(14)7-9/h2-4,7-8,11,18,21H,5-6H2,1H3,(H,17,19)(H2,15,16,20)/t8-,11+/m1/s1
InChIKeyQYOQVVZCKYBNFB-KCJUWKMLSA-N
MW360.21 g/mol
LogP0.55
Rot. Bonds6

About (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide

(2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide (PubChem CID 44633280) has the molecular formula C13H18BrN3O4 and a molecular weight of 360.21 g/mol. Its IUPAC name is (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
PubChem CID44633280
Molecular FormulaC13H18BrN3O4
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Name(2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
SMILESC[C@@H](O)[C@H](NC(=O)NCCc1cccc(Br)c1)C(=O)NO
InChIInChI=1S/C13H18BrN3O4/c1-8(18)11(12(19)17-21)16-13(20)15-6-5-9-3-2-4-10(14)7-9/h2-4,7-8,11,18,21H,5-6H2,1H3,(H,17,19)(H2,15,16,20)/t8-,11+/m1/s1
InChIKeyQYOQVVZCKYBNFB-KCJUWKMLSA-N
XLogP0.55
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
CID 88903963
1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea
CID 108888425
1-[2-(3-bromophenyl)ethyl]-3-[1-(4-ethylphenyl)ethyl]urea
CID 108901615
3-amino-N-[2-(3-bromophenyl)ethyl]-2-hydroxypropanamide
CID 115180792
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186719
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
1-[(3R,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea
CID 58412964
1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea
CID 58412822

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide?
The IUPAC name of (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide (CID 44633280) is (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide is C[C@@H](O)[C@H](NC(=O)NCCc1cccc(Br)c1)C(=O)NO.
What is the InChIKey of (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide?
The InChIKey is QYOQVVZCKYBNFB-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H18BrN3O4/c1-8(18)11(12(19)17-21)16-13(20)15-6-5-9-3-2-4-10(14)7-9/h2-4,7-8,11,18,21H,5-6H2,1H3,(H,17,19)(H2,15,16,20)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide?
(2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide has a molecular weight of 360.21 g/mol, XLogP of 0.55, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide is sourced from PubChem (CID 44633280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).