(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid

C14H18BrNO3 — CID 102267737

IUPAC(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
SMILESCC(C)C(Br)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1
InChIKeyRGIHFSFFOHEHAX-PXYINDEMSA-N
MW328.21 g/mol
LogP2.22
Rot. Bonds6

About (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid (PubChem CID 102267737) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
PubChem CID102267737
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
SMILESCC(C)C(Br)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1
InChIKeyRGIHFSFFOHEHAX-PXYINDEMSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55169772
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid (CID 102267737) is (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid is CC(C)C(Br)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is RGIHFSFFOHEHAX-PXYINDEMSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 102267737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).