(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid

C20H28N2O8 — CID 67898823

IUPAC(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid
SMILESC=CCC(C[C@H](N)C(=O)O)C(=O)O.N[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO4.C8H13NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8;1-2-3-5(7(10)11)4-6(9)8(12)13/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17);2,5-6H,1,3-4,9H2,(H,10,11)(H,12,13)/t9?,10-;5?,6-/m00/s1
InChIKeyQPJZZRYBIDPKEC-AMNWGPAOSA-N
MW424.45 g/mol
LogP0.80
Rot. Bonds12

About (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid

(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid (PubChem CID 67898823) has the molecular formula C20H28N2O8 and a molecular weight of 424.45 g/mol. Its IUPAC name is (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid
PubChem CID67898823
Molecular FormulaC20H28N2O8
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Name(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid
SMILESC=CCC(C[C@H](N)C(=O)O)C(=O)O.N[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO4.C8H13NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8;1-2-3-5(7(10)11)4-6(9)8(12)13/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17);2,5-6H,1,3-4,9H2,(H,10,11)(H,12,13)/t9?,10-;5?,6-/m00/s1
InChIKeyQPJZZRYBIDPKEC-AMNWGPAOSA-N
XLogP0.80
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene
CID 69031048
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid?
The IUPAC name of (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid (CID 67898823) is (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid.
What is the SMILES notation for (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid?
The canonical SMILES for (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid is C=CCC(C[C@H](N)C(=O)O)C(=O)O.N[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid?
The InChIKey is QPJZZRYBIDPKEC-AMNWGPAOSA-N. The full InChI is InChI=1S/C12H15NO4.C8H13NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8;1-2-3-5(7(10)11)4-6(9)8(12)13/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17);2,5-6H,1,3-4,9H2,(H,10,11)(H,12,13)/t9?,10-;5?,6-/m00/s1.
What are the key properties of (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid?
(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid has a molecular weight of 424.45 g/mol, XLogP of 0.80, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid is sourced from PubChem (CID 67898823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).