(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid

C13H17BrN2O3 — CID 61190488

IUPAC(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-,11-/m0/s1
InChIKeyVEYCFNXDYFEYRJ-KWQFWETISA-N
MW329.19 g/mol
LogP3.07
Rot. Bonds5

About (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid

(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61190488) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61190488
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-,11-/m0/s1
InChIKeyVEYCFNXDYFEYRJ-KWQFWETISA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid (CID 61190488) is (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is VEYCFNXDYFEYRJ-KWQFWETISA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61190488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).