2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate

C19H30N2O4S — CID 11280517

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
SMILESCC(C)C(OC(=O)N[C@H](C(=O)C(=O)NCc1cccs1)C(C)C)C(C)C
InChIInChI=1S/C19H30N2O4S/c1-11(2)15(21-19(24)25-17(12(3)4)13(5)6)16(22)18(23)20-10-14-8-7-9-26-14/h7-9,11-13,15,17H,10H2,1-6H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyGXQKARUHHFKMMD-HNNXBMFYSA-N
MW382.53 g/mol
LogP3.36
Rot. Bonds9

About 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate

2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate (PubChem CID 11280517) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
PubChem CID11280517
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
SMILESCC(C)C(OC(=O)N[C@H](C(=O)C(=O)NCc1cccs1)C(C)C)C(C)C
InChIInChI=1S/C19H30N2O4S/c1-11(2)15(21-19(24)25-17(12(3)4)13(5)6)16(22)18(23)20-10-14-8-7-9-26-14/h7-9,11-13,15,17H,10H2,1-6H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyGXQKARUHHFKMMD-HNNXBMFYSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate (CID 11280517) is 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate is CC(C)C(OC(=O)N[C@H](C(=O)C(=O)NCc1cccs1)C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate?
The InChIKey is GXQKARUHHFKMMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-11(2)15(21-19(24)25-17(12(3)4)13(5)6)16(22)18(23)20-10-14-8-7-9-26-14/h7-9,11-13,15,17H,10H2,1-6H3,(H,20,23)(H,21,24)/t15-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate has a molecular weight of 382.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate is sourced from PubChem (CID 11280517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).