formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate

C8H12N2O4 — CID 57316508

IUPACformyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate
SMILESN[C@@H](CC(=O)OC=O)C(=O)C1(N)CC1
InChIInChI=1S/C8H12N2O4/c9-5(3-6(12)14-4-11)7(13)8(10)1-2-8/h4-5H,1-3,9-10H2/t5-/m0/s1
InChIKeyRIKWTLPNFKSXRF-YFKPBYRVSA-N
MW200.19 g/mol
LogP-1.54
Rot. Bonds5

About formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate

formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate (PubChem CID 57316508) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate.

Molecular Properties

Compound Nameformyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate
PubChem CID57316508
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Nameformyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate
SMILESN[C@@H](CC(=O)OC=O)C(=O)C1(N)CC1
InChIInChI=1S/C8H12N2O4/c9-5(3-6(12)14-4-11)7(13)8(10)1-2-8/h4-5H,1-3,9-10H2/t5-/m0/s1
InChIKeyRIKWTLPNFKSXRF-YFKPBYRVSA-N
XLogP-1.54
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate?
The IUPAC name of formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate (CID 57316508) is formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate.
What is the SMILES notation for formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate?
The canonical SMILES for formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate is N[C@@H](CC(=O)OC=O)C(=O)C1(N)CC1.
What is the InChIKey of formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate?
The InChIKey is RIKWTLPNFKSXRF-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O4/c9-5(3-6(12)14-4-11)7(13)8(10)1-2-8/h4-5H,1-3,9-10H2/t5-/m0/s1.
What are the key properties of formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate?
formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate has a molecular weight of 200.19 g/mol, XLogP of -1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formyl (3S)-3-amino-4-(1-aminocyclopropyl)-4-oxobutanoate is sourced from PubChem (CID 57316508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).