(3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid

C12H20N2O4 — CID 58637774

IUPAC(3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@H](CC)CC(=O)O
InChIInChI=1S/C12H20N2O4/c1-4-6-10(13-8(3)15)12(18)14-9(5-2)7-11(16)17/h4,9-10H,1,5-7H2,2-3H3,(H,13,15)(H,14,18)(H,16,17)/t9-,10?/m1/s1
InChIKeyWFNAAGZGHPNIQO-YHMJZVADSA-N
MW256.30 g/mol
LogP0.44
Rot. Bonds8

About (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid

(3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid (PubChem CID 58637774) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid
PubChem CID58637774
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@H](CC)CC(=O)O
InChIInChI=1S/C12H20N2O4/c1-4-6-10(13-8(3)15)12(18)14-9(5-2)7-11(16)17/h4,9-10H,1,5-7H2,2-3H3,(H,13,15)(H,14,18)(H,16,17)/t9-,10?/m1/s1
InChIKeyWFNAAGZGHPNIQO-YHMJZVADSA-N
XLogP0.44
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.44
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 (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid?
The IUPAC name of (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid (CID 58637774) is (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid.
What is the SMILES notation for (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid?
The canonical SMILES for (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid is C=CCC(NC(C)=O)C(=O)N[C@H](CC)CC(=O)O.
What is the InChIKey of (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid?
The InChIKey is WFNAAGZGHPNIQO-YHMJZVADSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-6-10(13-8(3)15)12(18)14-9(5-2)7-11(16)17/h4,9-10H,1,5-7H2,2-3H3,(H,13,15)(H,14,18)(H,16,17)/t9-,10?/m1/s1.
What are the key properties of (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid?
(3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid is sourced from PubChem (CID 58637774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).