2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate

C20H32N2O4S — CID 11188663

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1cccs1
InChIInChI=1S/C20H32N2O4S/c1-12(2)10-16(22-20(25)26-18(13(3)4)14(5)6)17(23)19(24)21-11-15-8-7-9-27-15/h7-9,12-14,16,18H,10-11H2,1-6H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyUZJJBVNFVOFOGM-INIZCTEOSA-N
MW396.55 g/mol
LogP3.75
Rot. Bonds10

About 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate

2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate (PubChem CID 11188663) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate
PubChem CID11188663
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1cccs1
InChIInChI=1S/C20H32N2O4S/c1-12(2)10-16(22-20(25)26-18(13(3)4)14(5)6)17(23)19(24)21-11-15-8-7-9-27-15/h7-9,12-14,16,18H,10-11H2,1-6H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyUZJJBVNFVOFOGM-INIZCTEOSA-N
XLogP3.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate with MolForge

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Related Compounds

{(S)-1-Methyl-2-oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11256746
{(S)-1-Benzyl-2-oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11270375
2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
CID 11280517
{(S)-1-Cyclohexylmethyl-2-oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11385048
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-yl]carbamate
CID 11406824
2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate
CID 44370493
(S)-tert-butyl 1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-ylcarbamate
CID 44375810
[(S)-1-(Thiophene-2-carbonyl)-pentyl]-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 44391553
prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate
CID 24748824
{2-Oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11163617
ethyl N-[3-oxo-3-[[(1S)-1-thiophen-2-ylethyl]amino]propyl]carbamate
CID 38402878
tert-butyl N-[3-[methyl(thiophen-2-ylmethyl)carbamoyl]cyclopentyl]carbamate
CID 71991544

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate (CID 11188663) is 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1cccs1.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate?
The InChIKey is UZJJBVNFVOFOGM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-12(2)10-16(22-20(25)26-18(13(3)4)14(5)6)17(23)19(24)21-11-15-8-7-9-27-15/h7-9,12-14,16,18H,10-11H2,1-6H3,(H,21,24)(H,22,25)/t16-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate has a molecular weight of 396.55 g/mol, XLogP of 3.75, 10 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)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate is sourced from PubChem (CID 11188663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).