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

C15H21NO6 — CID 90108351

IUPAC(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H11NO2.C6H10O4/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-5(8)3-1-2-4-6(9)10/h1-5,8H,6,10H2,(H,11,12);1-4H2,(H,7,8)(H,9,10)/t8-;/m0./s1
InChIKeyMZNAMGHHOQGUMR-QRPNPIFTSA-N
MW311.33 g/mol
LogP1.36
Rot. Bonds8

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

(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid (PubChem CID 90108351) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
PubChem CID90108351
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H11NO2.C6H10O4/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-5(8)3-1-2-4-6(9)10/h1-5,8H,6,10H2,(H,11,12);1-4H2,(H,7,8)(H,9,10)/t8-;/m0./s1
InChIKeyMZNAMGHHOQGUMR-QRPNPIFTSA-N
XLogP1.36
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
(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
4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 68766473
2-aminoacetic acid;bis(2-amino-3-phenylpropanoic acid)
CID 19809864
2-aminoacetic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22820957
2-aminoacetic acid;2-amino-3-phenylpropanoic acid
CID 22149659
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid (CID 90108351) is (2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid is N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid?
The InChIKey is MZNAMGHHOQGUMR-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO2.C6H10O4/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-5(8)3-1-2-4-6(9)10/h1-5,8H,6,10H2,(H,11,12);1-4H2,(H,7,8)(H,9,10)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid?
(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid has a molecular weight of 311.33 g/mol, XLogP of 1.36, 8 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;hexanedioic acid is sourced from PubChem (CID 90108351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).