2-amino-3-phenylpropanoic acid;1-chlorobutane

C13H20ClNO2 — CID 174528725

IUPAC2-amino-3-phenylpropanoic acid;1-chlorobutane
SMILESCCCCCl.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C4H9Cl/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-2-3-4-5/h1-5,8H,6,10H2,(H,11,12);2-4H2,1H3
InChIKeyMESTWWZGPSJDBZ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.67
Rot. Bonds5

About 2-amino-3-phenylpropanoic acid;1-chlorobutane

2-amino-3-phenylpropanoic acid;1-chlorobutane (PubChem CID 174528725) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;1-chlorobutane.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;1-chlorobutane
PubChem CID174528725
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-amino-3-phenylpropanoic acid;1-chlorobutane
SMILESCCCCCl.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C4H9Cl/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-2-3-4-5/h1-5,8H,6,10H2,(H,11,12);2-4H2,1H3
InChIKeyMESTWWZGPSJDBZ-UHFFFAOYSA-N
XLogP2.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
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2-amino-3-phenylpropanoic acid;ethane
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(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
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CID 121267394
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(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
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(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;1-chlorobutane?
The IUPAC name of 2-amino-3-phenylpropanoic acid;1-chlorobutane (CID 174528725) is 2-amino-3-phenylpropanoic acid;1-chlorobutane.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;1-chlorobutane?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;1-chlorobutane is CCCCCl.NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-phenylpropanoic acid;1-chlorobutane?
The InChIKey is MESTWWZGPSJDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C4H9Cl/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-2-3-4-5/h1-5,8H,6,10H2,(H,11,12);2-4H2,1H3.
What are the key properties of 2-amino-3-phenylpropanoic acid;1-chlorobutane?
2-amino-3-phenylpropanoic acid;1-chlorobutane has a molecular weight of 257.76 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;1-chlorobutane is sourced from PubChem (CID 174528725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).