N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide

C9H18N2O4S — CID 99975555

IUPACN-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide
SMILESCCC(=O)NCCN[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C9H18N2O4S/c1-2-9(13)11-4-3-10-7-5-16(14,15)6-8(7)12/h7-8,10,12H,2-6H2,1H3,(H,11,13)/t7-,8-/m1/s1
InChIKeyXYCMMKIFOHYXKA-HTQZYQBOSA-N
MW250.32 g/mol
LogP-1.74
Rot. Bonds5

About N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide

N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide (PubChem CID 99975555) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide
PubChem CID99975555
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC NameN-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide
SMILESCCC(=O)NCCN[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C9H18N2O4S/c1-2-9(13)11-4-3-10-7-5-16(14,15)6-8(7)12/h7-8,10,12H,2-6H2,1H3,(H,11,13)/t7-,8-/m1/s1
InChIKeyXYCMMKIFOHYXKA-HTQZYQBOSA-N
XLogP-1.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide 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 N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide?
The IUPAC name of N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide (CID 99975555) is N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide.
What is the SMILES notation for N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide is CCC(=O)NCCN[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide?
The InChIKey is XYCMMKIFOHYXKA-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-2-9(13)11-4-3-10-7-5-16(14,15)6-8(7)12/h7-8,10,12H,2-6H2,1H3,(H,11,13)/t7-,8-/m1/s1.
What are the key properties of N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide?
N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide has a molecular weight of 250.32 g/mol, XLogP of -1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 99975555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).