2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide

C12H23N3O4S — CID 94190311

IUPAC2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)CC(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N3O4S/c1-9(2)15(6-11(13)16)7-12(17)14-5-10-3-4-20(18,19)8-10/h9-10H,3-8H2,1-2H3,(H2,13,16)(H,14,17)/t10-/m0/s1
InChIKeyCDHNOGPLMSHTIR-JTQLQIEISA-N
MW305.40 g/mol
LogP-1.27
Rot. Bonds7

About 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide

2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide (PubChem CID 94190311) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide.

Molecular Properties

Compound Name2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
PubChem CID94190311
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)CC(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N3O4S/c1-9(2)15(6-11(13)16)7-12(17)14-5-10-3-4-20(18,19)8-10/h9-10H,3-8H2,1-2H3,(H2,13,16)(H,14,17)/t10-/m0/s1
InChIKeyCDHNOGPLMSHTIR-JTQLQIEISA-N
XLogP-1.27
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide with MolForge

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Related Compounds

(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838279
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
2-[benzhydryl(3-hydroxypropyl)amino]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 86903702
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
2-(cyclopropylamino)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 61057544

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide?
The IUPAC name of 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide (CID 94190311) is 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide.
What is the SMILES notation for 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide?
The canonical SMILES for 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide is CC(C)N(CC(N)=O)CC(=O)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide?
The InChIKey is CDHNOGPLMSHTIR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-9(2)15(6-11(13)16)7-12(17)14-5-10-3-4-20(18,19)8-10/h9-10H,3-8H2,1-2H3,(H2,13,16)(H,14,17)/t10-/m0/s1.
What are the key properties of 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide?
2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide has a molecular weight of 305.40 g/mol, XLogP of -1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide is sourced from PubChem (CID 94190311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).