dichloromethyl (2S)-2-amino-3-phenylpropanoate

C10H11Cl2NO2 — CID 174842836

IUPACdichloromethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(Cl)Cl
InChIInChI=1S/C10H11Cl2NO2/c11-10(12)15-9(14)8(13)6-7-4-2-1-3-5-7/h1-5,8,10H,6,13H2/t8-/m0/s1
InChIKeyDELTUMDSRTYTDD-QMMMGPOBSA-N
MW248.11 g/mol
LogP1.86
Rot. Bonds4

About dichloromethyl (2S)-2-amino-3-phenylpropanoate

dichloromethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 174842836) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is dichloromethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Namedichloromethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID174842836
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Namedichloromethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(Cl)Cl
InChIInChI=1S/C10H11Cl2NO2/c11-10(12)15-9(14)8(13)6-7-4-2-1-3-5-7/h1-5,8,10H,6,13H2/t8-/m0/s1
InChIKeyDELTUMDSRTYTDD-QMMMGPOBSA-N
XLogP1.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 175525029
CID 175525029
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
CID 122589190
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione
CID 87841001
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid
CID 141289987

Frequently Asked Questions

What is the IUPAC name of dichloromethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of dichloromethyl (2S)-2-amino-3-phenylpropanoate (CID 174842836) is dichloromethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for dichloromethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for dichloromethyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OC(Cl)Cl.
What is the InChIKey of dichloromethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is DELTUMDSRTYTDD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c11-10(12)15-9(14)8(13)6-7-4-2-1-3-5-7/h1-5,8,10H,6,13H2/t8-/m0/s1.
What are the key properties of dichloromethyl (2S)-2-amino-3-phenylpropanoate?
dichloromethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 248.11 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 174842836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).