(2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene

C14H33N5O4 — CID 173046545

IUPAC(2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene
SMILESC=C.C=C.C=C.NCC(N)NC(=O)[C@H](O)[C@@H](O)C=O.NCCN
InChIInChI=1S/C6H13N3O4.C2H8N2.3C2H4/c7-1-4(8)9-6(13)5(12)3(11)2-10;3-1-2-4;3*1-2/h2-5,11-12H,1,7-8H2,(H,9,13);1-4H2;3*1-2H2/t3-,4?,5+;;;;/m0..../s1
InChIKeyQRFCXQMNJPPFHC-ZEGWMGRBSA-N
MW335.45 g/mol
LogP-2.42
Rot. Bonds6

About (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene

(2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene (PubChem CID 173046545) has the molecular formula C14H33N5O4 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene.

Molecular Properties

Compound Name(2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene
PubChem CID173046545
Molecular FormulaC14H33N5O4
Molecular Weight335.45 g/mol
Exact Mass335.25
IUPAC Name(2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene
SMILESC=C.C=C.C=C.NCC(N)NC(=O)[C@H](O)[C@@H](O)C=O.NCCN
InChIInChI=1S/C6H13N3O4.C2H8N2.3C2H4/c7-1-4(8)9-6(13)5(12)3(11)2-10;3-1-2-4;3*1-2/h2-5,11-12H,1,7-8H2,(H,9,13);1-4H2;3*1-2H2/t3-,4?,5+;;;;/m0..../s1
InChIKeyQRFCXQMNJPPFHC-ZEGWMGRBSA-N
XLogP-2.42
TPSA190.71 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 5-2.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene?
The IUPAC name of (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene (CID 173046545) is (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene.
What is the SMILES notation for (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene?
The canonical SMILES for (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene is C=C.C=C.C=C.NCC(N)NC(=O)[C@H](O)[C@@H](O)C=O.NCCN.
What is the InChIKey of (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene?
The InChIKey is QRFCXQMNJPPFHC-ZEGWMGRBSA-N. The full InChI is InChI=1S/C6H13N3O4.C2H8N2.3C2H4/c7-1-4(8)9-6(13)5(12)3(11)2-10;3-1-2-4;3*1-2/h2-5,11-12H,1,7-8H2,(H,9,13);1-4H2;3*1-2H2/t3-,4?,5+;;;;/m0..../s1.
What are the key properties of (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene?
(2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene has a molecular weight of 335.45 g/mol, XLogP of -2.42, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene is sourced from PubChem (CID 173046545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).