(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate

C19H30BrN3O4 — CID 174822790

IUPAC(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C13H18BrN3O2.C6H12O2/c1-8(2)7-11(12(15)18)17-13(19)16-10-5-3-9(14)4-6-10;1-5(7)8-6(2,3)4/h3-6,8,11H,7H2,1-2H3,(H2,15,18)(H2,16,17,19);1-4H3/t11-;/m0./s1
InChIKeyUNYXTEYDGOPSNG-MERQFXBCSA-N
MW444.37 g/mol
LogP3.82
Rot. Bonds5

About (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate

(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate (PubChem CID 174822790) has the molecular formula C19H30BrN3O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
PubChem CID174822790
Molecular FormulaC19H30BrN3O4
Molecular Weight444.37 g/mol
Exact Mass443.14
IUPAC Name(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C13H18BrN3O2.C6H12O2/c1-8(2)7-11(12(15)18)17-13(19)16-10-5-3-9(14)4-6-10;1-5(7)8-6(2,3)4/h3-6,8,11H,7H2,1-2H3,(H2,15,18)(H2,16,17,19);1-4H3/t11-;/m0./s1
InChIKeyUNYXTEYDGOPSNG-MERQFXBCSA-N
XLogP3.82
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
CID 174822528
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide
CID 146969662
(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525916
(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525827
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid
CID 158110173
(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid
CID 149241995
tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
CID 90397184
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
CID 71525640
[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
CID 123948358
[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733609
[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium
CID 149168418
tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate?
The IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate (CID 174822790) is (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate?
The canonical SMILES for (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate is CC(=O)OC(C)(C)C.CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate?
The InChIKey is UNYXTEYDGOPSNG-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18BrN3O2.C6H12O2/c1-8(2)7-11(12(15)18)17-13(19)16-10-5-3-9(14)4-6-10;1-5(7)8-6(2,3)4/h3-6,8,11H,7H2,1-2H3,(H2,15,18)(H2,16,17,19);1-4H3/t11-;/m0./s1.
What are the key properties of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate?
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate has a molecular weight of 444.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate is sourced from PubChem (CID 174822790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).