2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate

C14H19BrN2O3 — CID 70619244

IUPAC2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCCBr
InChIInChI=1S/C14H19BrN2O3/c1-10(14(19)20-8-7-15)17-13(18)12(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,16H2,1H3,(H,17,18)/t10-,12-/m0/s1
InChIKeyBVUALPDPQDVOKY-JQWIXIFHSA-N
MW343.22 g/mol
LogP1.00
Rot. Bonds7

About 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate

2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate (PubChem CID 70619244) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Name2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
PubChem CID70619244
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCCBr
InChIInChI=1S/C14H19BrN2O3/c1-10(14(19)20-8-7-15)17-13(18)12(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,16H2,1H3,(H,17,18)/t10-,12-/m0/s1
InChIKeyBVUALPDPQDVOKY-JQWIXIFHSA-N
XLogP1.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
diphenylphosphoryl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
CID 70142216
(2S)-2-amino-N-[1-oxo-1-(propylamino)propan-2-yl]-3-phenylpropanamide
CID 61180741
2-amino-N-[(2S)-4-fluoro-3-oxobutan-2-yl]-3-phenylpropanamide
CID 59684100
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate (CID 70619244) is 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCCBr.
What is the InChIKey of 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate?
The InChIKey is BVUALPDPQDVOKY-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(14(19)20-8-7-15)17-13(18)12(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,16H2,1H3,(H,17,18)/t10-,12-/m0/s1.
What are the key properties of 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate?
2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate has a molecular weight of 343.22 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 70619244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).