(2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid

C9H15NO4 — CID 10774436

IUPAC(2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid
SMILESC/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO4/c1-2-3-4-6(8(11)12)5-7(10)9(13)14/h2-3,6-7H,4-5,10H2,1H3,(H,11,12)(H,13,14)/b3-2+/t6-,7+/m1/s1
InChIKeySEHOBMVXPBLACF-DIZYNNQWSA-N
MW201.22 g/mol
LogP0.46
Rot. Bonds6

About (2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid

(2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid (PubChem CID 10774436) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid
PubChem CID10774436
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid
SMILESC/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO4/c1-2-3-4-6(8(11)12)5-7(10)9(13)14/h2-3,6-7H,4-5,10H2,1H3,(H,11,12)(H,13,14)/b3-2+/t6-,7+/m1/s1
InChIKeySEHOBMVXPBLACF-DIZYNNQWSA-N
XLogP0.46
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.46
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-[(E)-but-2-enyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid (CID 10774436) is (2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid is C/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid?
The InChIKey is SEHOBMVXPBLACF-DIZYNNQWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-2-3-4-6(8(11)12)5-7(10)9(13)14/h2-3,6-7H,4-5,10H2,1H3,(H,11,12)(H,13,14)/b3-2+/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid?
(2S,4R)-2-amino-4-[(E)-but-2-enyl]pentanedioic acid has a molecular weight of 201.22 g/mol, XLogP of 0.46, 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-[(E)-but-2-enyl]pentanedioic acid is sourced from PubChem (CID 10774436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).