(2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione

C15H15NO4 — CID 70268504

IUPAC(2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione
SMILESN[C@@H](Cc1ccccc1)C(=O)O.O=C1C=CC=CC1=O
InChIInChI=1S/C9H11NO2.C6H4O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8/h1-5,8H,6,10H2,(H,11,12);1-4H/t8-;/m0./s1
InChIKeyIVONTPZINHJONO-QRPNPIFTSA-N
MW273.29 g/mol
LogP0.89
Rot. Bonds3

About (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione

(2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione (PubChem CID 70268504) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione
PubChem CID70268504
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione
SMILESN[C@@H](Cc1ccccc1)C(=O)O.O=C1C=CC=CC1=O
InChIInChI=1S/C9H11NO2.C6H4O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8/h1-5,8H,6,10H2,(H,11,12);1-4H/t8-;/m0./s1
InChIKeyIVONTPZINHJONO-QRPNPIFTSA-N
XLogP0.89
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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;(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
alumane;2-amino-3-phenylpropanoic acid;zirconium;hydrochloride
CID 173334199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione (CID 70268504) is (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione is N[C@@H](Cc1ccccc1)C(=O)O.O=C1C=CC=CC1=O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione?
The InChIKey is IVONTPZINHJONO-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO2.C6H4O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8/h1-5,8H,6,10H2,(H,11,12);1-4H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione?
(2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione has a molecular weight of 273.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 70268504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).