(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide

C17H19N3O4 — CID 161287727

IUPAC(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)cc1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C8H8N2O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-5,8H,6,10H2,(H,11,12);1-4H,(H2,9,11)(H2,10,12)/t8-;/m0./s1
InChIKeyVFYAINBXLOLGEF-QRPNPIFTSA-N
MW329.36 g/mol
LogP0.53
Rot. Bonds5

About (2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide

(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide (PubChem CID 161287727) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide
PubChem CID161287727
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)cc1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C8H8N2O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-5,8H,6,10H2,(H,11,12);1-4H,(H2,9,11)(H2,10,12)/t8-;/m0./s1
InChIKeyVFYAINBXLOLGEF-QRPNPIFTSA-N
XLogP0.53
TPSA149.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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;benzene-1,4-dicarboxamide?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide (CID 161287727) is (2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(N)=O)cc1.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide?
The InChIKey is VFYAINBXLOLGEF-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO2.C8H8N2O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-5,8H,6,10H2,(H,11,12);1-4H,(H2,9,11)(H2,10,12)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide?
(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide has a molecular weight of 329.36 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide is sourced from PubChem (CID 161287727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).