(E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid

C13H21N3O5 — CID 146381673

IUPAC(E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid
SMILESCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C13H21N3O5/c1-3-4-11(18)16-9(7-10(14)17)13(21)15-8(2)5-6-12(19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H2,14,17)(H,15,21)(H,16,18)(H,19,20)/b6-5+/t8-,9+/m0/s1
InChIKeyHUBXAIKDSBWVTG-VFPASMGPSA-N
MW299.33 g/mol
LogP-0.71
Rot. Bonds9

About (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid

(E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid (PubChem CID 146381673) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid
PubChem CID146381673
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid
SMILESCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C13H21N3O5/c1-3-4-11(18)16-9(7-10(14)17)13(21)15-8(2)5-6-12(19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H2,14,17)(H,15,21)(H,16,18)(H,19,20)/b6-5+/t8-,9+/m0/s1
InChIKeyHUBXAIKDSBWVTG-VFPASMGPSA-N
XLogP-0.71
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid (CID 146381673) is (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid is CCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)/C=C/C(=O)O.
What is the InChIKey of (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid?
The InChIKey is HUBXAIKDSBWVTG-VFPASMGPSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-3-4-11(18)16-9(7-10(14)17)13(21)15-8(2)5-6-12(19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H2,14,17)(H,15,21)(H,16,18)(H,19,20)/b6-5+/t8-,9+/m0/s1.
What are the key properties of (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid?
(E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of -0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoic acid is sourced from PubChem (CID 146381673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).