2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C22H34N2O4 — CID 11188458

IUPAC2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H34N2O4/c1-6-8-14-18(24-21(27)28-15-22(4,5)7-2)19(25)20(26)23-16(3)17-12-10-9-11-13-17/h9-13,16,18H,6-8,14-15H2,1-5H3,(H,23,26)(H,24,27)/t16-,18+/m1/s1
InChIKeyYBAFPPBBTCNFMR-AEFFLSMTSA-N
MW390.52 g/mol
LogP4.15
Rot. Bonds11

About 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 11188458) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID11188458
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H34N2O4/c1-6-8-14-18(24-21(27)28-15-22(4,5)7-2)19(25)20(26)23-16(3)17-12-10-9-11-13-17/h9-13,16,18H,6-8,14-15H2,1-5H3,(H,23,26)(H,24,27)/t16-,18+/m1/s1
InChIKeyYBAFPPBBTCNFMR-AEFFLSMTSA-N
XLogP4.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 11188458) is 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is YBAFPPBBTCNFMR-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-6-8-14-18(24-21(27)28-15-22(4,5)7-2)19(25)20(26)23-16(3)17-12-10-9-11-13-17/h9-13,16,18H,6-8,14-15H2,1-5H3,(H,23,26)(H,24,27)/t16-,18+/m1/s1.
What are the key properties of 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 390.52 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11188458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).