(E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid

C9H14N2O3 — CID 23559815

IUPAC(E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
SMILESN[C@H](/C=C/C(=O)O)C[C@@H]1CCNC1=O
InChIInChI=1S/C9H14N2O3/c10-7(1-2-8(12)13)5-6-3-4-11-9(6)14/h1-2,6-7H,3-5,10H2,(H,11,14)(H,12,13)/b2-1+/t6-,7+/m0/s1
InChIKeyDGQBDXFRBIXHDR-FJZRIBRESA-N
MW198.22 g/mol
LogP-0.52
Rot. Bonds4

About (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid

(E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid (PubChem CID 23559815) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
PubChem CID23559815
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
SMILESN[C@H](/C=C/C(=O)O)C[C@@H]1CCNC1=O
InChIInChI=1S/C9H14N2O3/c10-7(1-2-8(12)13)5-6-3-4-11-9(6)14/h1-2,6-7H,3-5,10H2,(H,11,14)(H,12,13)/b2-1+/t6-,7+/m0/s1
InChIKeyDGQBDXFRBIXHDR-FJZRIBRESA-N
XLogP-0.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid?
The IUPAC name of (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid (CID 23559815) is (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid.
What is the SMILES notation for (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid?
The canonical SMILES for (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid is N[C@H](/C=C/C(=O)O)C[C@@H]1CCNC1=O.
What is the InChIKey of (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid?
The InChIKey is DGQBDXFRBIXHDR-FJZRIBRESA-N. The full InChI is InChI=1S/C9H14N2O3/c10-7(1-2-8(12)13)5-6-3-4-11-9(6)14/h1-2,6-7H,3-5,10H2,(H,11,14)(H,12,13)/b2-1+/t6-,7+/m0/s1.
What are the key properties of (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid?
(E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid is sourced from PubChem (CID 23559815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).