(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde

C11H14ClNO3 — CID 87600839

IUPAC(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde
SMILESN[C@@H](Cc1ccccc1)C(=O)O.O=CCCl
InChIInChI=1S/C9H11NO2.C2H3ClO/c10-8(9(11)12)6-7-4-2-1-3-5-7;3-1-2-4/h1-5,8H,6,10H2,(H,11,12);2H,1H2/t8-;/m0./s1
InChIKeySDKRLUNOCWAXNJ-QRPNPIFTSA-N
MW243.69 g/mol
LogP1.07
Rot. Bonds4

About (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde

(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde (PubChem CID 87600839) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde
PubChem CID87600839
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde
SMILESN[C@@H](Cc1ccccc1)C(=O)O.O=CCCl
InChIInChI=1S/C9H11NO2.C2H3ClO/c10-8(9(11)12)6-7-4-2-1-3-5-7;3-1-2-4/h1-5,8H,6,10H2,(H,11,12);2H,1H2/t8-;/m0./s1
InChIKeySDKRLUNOCWAXNJ-QRPNPIFTSA-N
XLogP1.07
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;trichlorosilane
CID 158938721
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
2-amino-3-phenylpropanoic acid;ethane
CID 91596942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde (CID 87600839) is (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde is N[C@@H](Cc1ccccc1)C(=O)O.O=CCCl.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde?
The InChIKey is SDKRLUNOCWAXNJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO2.C2H3ClO/c10-8(9(11)12)6-7-4-2-1-3-5-7;3-1-2-4/h1-5,8H,6,10H2,(H,11,12);2H,1H2/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde?
(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde has a molecular weight of 243.69 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde is sourced from PubChem (CID 87600839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).