2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen

C15H26N2O5 — CID 142301997

IUPAC2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen
SMILESC=C(C)C(=O)OCCNO.NC(Cc1ccccc1)C(=O)O.[H][H].[H][H]
InChIInChI=1S/C9H11NO2.C6H11NO3.2H2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2)6(8)10-4-3-7-9;;/h1-5,8H,6,10H2,(H,11,12);7,9H,1,3-4H2,2H3;2*1H
InChIKeyVVPHBQJGKAKCCC-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.22
Rot. Bonds7

About 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen

2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen (PubChem CID 142301997) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen
PubChem CID142301997
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen
SMILESC=C(C)C(=O)OCCNO.NC(Cc1ccccc1)C(=O)O.[H][H].[H][H]
InChIInChI=1S/C9H11NO2.C6H11NO3.2H2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2)6(8)10-4-3-7-9;;/h1-5,8H,6,10H2,(H,11,12);7,9H,1,3-4H2,2H3;2*1H
InChIKeyVVPHBQJGKAKCCC-UHFFFAOYSA-N
XLogP1.22
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
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CID 174870632
2-amino-3-phenylpropanoic acid;ethane
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(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
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(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;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen?
The IUPAC name of 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen (CID 142301997) is 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen is C=C(C)C(=O)OCCNO.NC(Cc1ccccc1)C(=O)O.[H][H].[H][H].
What is the InChIKey of 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen?
The InChIKey is VVPHBQJGKAKCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H11NO3.2H2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2)6(8)10-4-3-7-9;;/h1-5,8H,6,10H2,(H,11,12);7,9H,1,3-4H2,2H3;2*1H.
What are the key properties of 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen?
2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen has a molecular weight of 314.38 g/mol, XLogP of 1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen is sourced from PubChem (CID 142301997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).