[(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C16H18BrN3O4 — CID 141435378

IUPAC[(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@@H](NC(=O)O)C(=O)Nc1ccc(-c2cnco2)c(Br)c1
InChIInChI=1S/C16H18BrN3O4/c1-9(2)5-13(20-16(22)23)15(21)19-10-3-4-11(12(17)6-10)14-7-18-8-24-14/h3-4,6-9,13,20H,5H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyGSPNHLNHXAUDQQ-CYBMUJFWSA-N
MW396.24 g/mol
LogP3.72
Rot. Bonds6

About [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid

[(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 141435378) has the molecular formula C16H18BrN3O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID141435378
Molecular FormulaC16H18BrN3O4
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Name[(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@@H](NC(=O)O)C(=O)Nc1ccc(-c2cnco2)c(Br)c1
InChIInChI=1S/C16H18BrN3O4/c1-9(2)5-13(20-16(22)23)15(21)19-10-3-4-11(12(17)6-10)14-7-18-8-24-14/h3-4,6-9,13,20H,5H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyGSPNHLNHXAUDQQ-CYBMUJFWSA-N
XLogP3.72
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylsulfinylamino)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-methylpentanamide
CID 144773668
(2S)-2-amino-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]pentanamide
CID 61180352
3-(ethylamino)-2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 62853092
2-(methylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide
CID 123157870
(2S)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenyl-2-(propan-2-ylamino)propanamide
CID 126517027
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
N-[1-(3-bromoanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 43010152
2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide
CID 90177461
tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 121255931
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-phenylpropanediamide
CID 10338010
3-methyl-5-[3-(1,3-oxazol-5-yl)anilino]-5-oxopentanoic acid
CID 62965913

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 141435378) is [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CC(C)C[C@@H](NC(=O)O)C(=O)Nc1ccc(-c2cnco2)c(Br)c1.
What is the InChIKey of [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is GSPNHLNHXAUDQQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18BrN3O4/c1-9(2)5-13(20-16(22)23)15(21)19-10-3-4-11(12(17)6-10)14-7-18-8-24-14/h3-4,6-9,13,20H,5H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
[(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 396.24 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 141435378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).