[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate

C19H28BrN3O4 — CID 174822528

IUPAC[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(N)C(=O)[C@@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H28BrN3O4/c1-11(2)10-15(16(25)17(21)19(4,5)27-12(3)24)23-18(26)22-14-8-6-13(20)7-9-14/h6-9,11,15,17H,10,21H2,1-5H3,(H2,22,23,26)/t15-,17?/m1/s1
InChIKeyKZSSKMUFXUMQIF-LDCVWXEPSA-N
MW442.35 g/mol
LogP3.22
Rot. Bonds8

About [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate

[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate (PubChem CID 174822528) has the molecular formula C19H28BrN3O4 and a molecular weight of 442.35 g/mol. Its IUPAC name is [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate.

Molecular Properties

Compound Name[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
PubChem CID174822528
Molecular FormulaC19H28BrN3O4
Molecular Weight442.35 g/mol
Exact Mass441.13
IUPAC Name[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(N)C(=O)[C@@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H28BrN3O4/c1-11(2)10-15(16(25)17(21)19(4,5)27-12(3)24)23-18(26)22-14-8-6-13(20)7-9-14/h6-9,11,15,17H,10,21H2,1-5H3,(H2,22,23,26)/t15-,17?/m1/s1
InChIKeyKZSSKMUFXUMQIF-LDCVWXEPSA-N
XLogP3.22
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
(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
(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
[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733609
(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525827
(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-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733889
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate?
The IUPAC name of [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate (CID 174822528) is [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate.
What is the SMILES notation for [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate?
The canonical SMILES for [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate is CC(=O)OC(C)(C)C(N)C(=O)[C@@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate?
The InChIKey is KZSSKMUFXUMQIF-LDCVWXEPSA-N. The full InChI is InChI=1S/C19H28BrN3O4/c1-11(2)10-15(16(25)17(21)19(4,5)27-12(3)24)23-18(26)22-14-8-6-13(20)7-9-14/h6-9,11,15,17H,10,21H2,1-5H3,(H2,22,23,26)/t15-,17?/m1/s1.
What are the key properties of [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate?
[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate has a molecular weight of 442.35 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate is sourced from PubChem (CID 174822528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).