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

C15H18N2O2 — CID 159455369

IUPAC(2S)-2-amino-3-phenylpropanoic acid;aniline
SMILESN[C@@H](Cc1ccccc1)C(=O)O.Nc1ccccc1
InChIInChI=1S/C9H11NO2.C6H7N/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h1-5,8H,6,10H2,(H,11,12);1-5H,7H2/t8-;/m0./s1
InChIKeyLTXCOLDSOIFHGC-QRPNPIFTSA-N
MW258.32 g/mol
LogP1.91
Rot. Bonds3

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

(2S)-2-amino-3-phenylpropanoic acid;aniline (PubChem CID 159455369) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;aniline.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;aniline
PubChem CID159455369
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;aniline
SMILESN[C@@H](Cc1ccccc1)C(=O)O.Nc1ccccc1
InChIInChI=1S/C9H11NO2.C6H7N/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h1-5,8H,6,10H2,(H,11,12);1-5H,7H2/t8-;/m0./s1
InChIKeyLTXCOLDSOIFHGC-QRPNPIFTSA-N
XLogP1.91
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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;aniline?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;aniline (CID 159455369) is (2S)-2-amino-3-phenylpropanoic acid;aniline.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;aniline?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;aniline is N[C@@H](Cc1ccccc1)C(=O)O.Nc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;aniline?
The InChIKey is LTXCOLDSOIFHGC-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO2.C6H7N/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h1-5,8H,6,10H2,(H,11,12);1-5H,7H2/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;aniline?
(2S)-2-amino-3-phenylpropanoic acid;aniline has a molecular weight of 258.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;aniline is sourced from PubChem (CID 159455369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).