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

C17H26N2O4S — CID 11256746

IUPAC2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)C(OC(=O)N[C@@H](C)C(=O)C(=O)NCc1cccs1)C(C)C
InChIInChI=1S/C17H26N2O4S/c1-10(2)15(11(3)4)23-17(22)19-12(5)14(20)16(21)18-9-13-7-6-8-24-13/h6-8,10-12,15H,9H2,1-5H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyWURMWVFVZOJZQZ-LBPRGKRZSA-N
MW354.47 g/mol
LogP2.73
Rot. Bonds8

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

2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate (PubChem CID 11256746) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
PubChem CID11256746
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)C(OC(=O)N[C@@H](C)C(=O)C(=O)NCc1cccs1)C(C)C
InChIInChI=1S/C17H26N2O4S/c1-10(2)15(11(3)4)23-17(22)19-12(5)14(20)16(21)18-9-13-7-6-8-24-13/h6-8,10-12,15H,9H2,1-5H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyWURMWVFVZOJZQZ-LBPRGKRZSA-N
XLogP2.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.73
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-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate (CID 11256746) is 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate is CC(C)C(OC(=O)N[C@@H](C)C(=O)C(=O)NCc1cccs1)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The InChIKey is WURMWVFVZOJZQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-10(2)15(11(3)4)23-17(22)19-12(5)14(20)16(21)18-9-13-7-6-8-24-13/h6-8,10-12,15H,9H2,1-5H3,(H,18,21)(H,19,22)/t12-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate has a molecular weight of 354.47 g/mol, XLogP of 2.73, 8 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-[(2S)-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 11256746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).