(2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid

C10H17NO4 — CID 10846340

IUPAC(2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid
SMILESCC(C)=CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-6(2)3-4-7(9(12)13)5-8(11)10(14)15/h3,7-8H,4-5,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8+/m1/s1
InChIKeyYQLVVDPAYJAXJG-SFYZADRCSA-N
MW215.25 g/mol
LogP0.85
Rot. Bonds6

About (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid

(2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid (PubChem CID 10846340) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid
PubChem CID10846340
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid
SMILESCC(C)=CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-6(2)3-4-7(9(12)13)5-8(11)10(14)15/h3,7-8H,4-5,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8+/m1/s1
InChIKeyYQLVVDPAYJAXJG-SFYZADRCSA-N
XLogP0.85
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid (CID 10846340) is (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid is CC(C)=CC[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid?
The InChIKey is YQLVVDPAYJAXJG-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6(2)3-4-7(9(12)13)5-8(11)10(14)15/h3,7-8H,4-5,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid?
(2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid has a molecular weight of 215.25 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-(3-methylbut-2-enyl)pentanedioic acid is sourced from PubChem (CID 10846340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).