(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid

C16H18N2O2 — CID 59773787

IUPAC(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(NCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H18N2O2/c17-15(16(19)20)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2,(H,19,20)/t15-/m0/s1
InChIKeyRFUXTWARPYUEKD-HNNXBMFYSA-N
MW270.33 g/mol
LogP2.25
Rot. Bonds6

About (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid

(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid (PubChem CID 59773787) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
PubChem CID59773787
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(NCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H18N2O2/c17-15(16(19)20)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2,(H,19,20)/t15-/m0/s1
InChIKeyRFUXTWARPYUEKD-HNNXBMFYSA-N
XLogP2.25
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid (CID 59773787) is (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid is N[C@@H](Cc1ccc(NCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid?
The InChIKey is RFUXTWARPYUEKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-15(16(19)20)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid is sourced from PubChem (CID 59773787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).