(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid

C19H27BrN2O4 — CID 149241995

IUPAC(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H27BrN2O4/c1-11(2)9-16(17(23)10-15(12(3)4)18(24)25)22-19(26)21-14-7-5-13(20)6-8-14/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,24,25)(H2,21,22,26)/t15-,16-/m0/s1
InChIKeyXMJLHHIICQWNNV-HOTGVXAUSA-N
MW427.34 g/mol
LogP4.30
Rot. Bonds9

About (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid

(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid (PubChem CID 149241995) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid.

Molecular Properties

Compound Name(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid
PubChem CID149241995
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Name(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H27BrN2O4/c1-11(2)9-16(17(23)10-15(12(3)4)18(24)25)22-19(26)21-14-7-5-13(20)6-8-14/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,24,25)(H2,21,22,26)/t15-,16-/m0/s1
InChIKeyXMJLHHIICQWNNV-HOTGVXAUSA-N
XLogP4.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid
CID 158110173
(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)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
CID 71525640
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium
CID 149168418
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525827
2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid
CID 123305118
[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
CID 174822528

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid?
The IUPAC name of (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid (CID 149241995) is (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid.
What is the SMILES notation for (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid?
The canonical SMILES for (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)C[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid?
The InChIKey is XMJLHHIICQWNNV-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-11(2)9-16(17(23)10-15(12(3)4)18(24)25)22-19(26)21-14-7-5-13(20)6-8-14/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,24,25)(H2,21,22,26)/t15-,16-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid?
(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid has a molecular weight of 427.34 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid is sourced from PubChem (CID 149241995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).