(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid

C17H23BrN2O4 — CID 158110173

IUPAC(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C17H23BrN2O4/c1-10(2)8-14(15(21)9-11(3)16(22)23)20-17(24)19-13-6-4-12(18)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H,22,23)(H2,19,20,24)/t11-,14+/m1/s1
InChIKeyFQIGFQKBYRYUBN-RISCZKNCSA-N
MW399.29 g/mol
LogP3.67
Rot. Bonds8

About (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid

(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid (PubChem CID 158110173) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid
PubChem CID158110173
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C17H23BrN2O4/c1-10(2)8-14(15(21)9-11(3)16(22)23)20-17(24)19-13-6-4-12(18)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H,22,23)(H2,19,20,24)/t11-,14+/m1/s1
InChIKeyFQIGFQKBYRYUBN-RISCZKNCSA-N
XLogP3.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid?
The IUPAC name of (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid (CID 158110173) is (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid.
What is the SMILES notation for (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid?
The canonical SMILES for (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid?
The InChIKey is FQIGFQKBYRYUBN-RISCZKNCSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-10(2)8-14(15(21)9-11(3)16(22)23)20-17(24)19-13-6-4-12(18)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H,22,23)(H2,19,20,24)/t11-,14+/m1/s1.
What are the key properties of (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid?
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid has a molecular weight of 399.29 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid is sourced from PubChem (CID 158110173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).