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

C12H15BrN2O3 — CID 61190490

IUPAC(2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-7(2)10(11(16)17)15-12(18)14-9-5-3-8(13)4-6-9/h3-7,10H,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyVMEDZAKIZFAOJL-JTQLQIEISA-N
MW315.17 g/mol
LogP2.68
Rot. Bonds4

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

(2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 61190490) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID61190490
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-7(2)10(11(16)17)15-12(18)14-9-5-3-8(13)4-6-9/h3-7,10H,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyVMEDZAKIZFAOJL-JTQLQIEISA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid (CID 61190490) is (2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is VMEDZAKIZFAOJL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7(2)10(11(16)17)15-12(18)14-9-5-3-8(13)4-6-9/h3-7,10H,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61190490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).