(2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide

C15H22N4O4S — CID 45490894

IUPAC(2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide
SMILESCC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)Nc1cccnc1
InChIInChI=1S/C15H22N4O4S/c1-10(2)13(14(20)17-11-4-3-6-16-8-11)19-15(21)18-12-5-7-24(22,23)9-12/h3-4,6,8,10,12-13H,5,7,9H2,1-2H3,(H,17,20)(H2,18,19,21)/t12?,13-/m0/s1
InChIKeyHAYDTECVQIFEIZ-ABLWVSNPSA-N
MW354.43 g/mol
LogP0.53
Rot. Bonds5

About (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide

(2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide (PubChem CID 45490894) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide
PubChem CID45490894
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name(2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide
SMILESCC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)Nc1cccnc1
InChIInChI=1S/C15H22N4O4S/c1-10(2)13(14(20)17-11-4-3-6-16-8-11)19-15(21)18-12-5-7-24(22,23)9-12/h3-4,6,8,10,12-13H,5,7,9H2,1-2H3,(H,17,20)(H2,18,19,21)/t12?,13-/m0/s1
InChIKeyHAYDTECVQIFEIZ-ABLWVSNPSA-N
XLogP0.53
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide?
The IUPAC name of (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide (CID 45490894) is (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide.
What is the SMILES notation for (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide?
The canonical SMILES for (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide is CC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)Nc1cccnc1.
What is the InChIKey of (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide?
The InChIKey is HAYDTECVQIFEIZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-10(2)13(14(20)17-11-4-3-6-16-8-11)19-15(21)18-12-5-7-24(22,23)9-12/h3-4,6,8,10,12-13H,5,7,9H2,1-2H3,(H,17,20)(H2,18,19,21)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide?
(2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide has a molecular weight of 354.43 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 45490894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).