benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C16H21FN2O4 — CID 155545702

IUPACbenzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CF
InChIInChI=1S/C16H21FN2O4/c1-11(2)14(15(21)18-9-13(20)8-17)19-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyWDHYNWGBCXHVOJ-AWEZNQCLSA-N
MW324.35 g/mol
LogP1.59
Rot. Bonds8

About benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155545702) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155545702
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Namebenzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CF
InChIInChI=1S/C16H21FN2O4/c1-11(2)14(15(21)18-9-13(20)8-17)19-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyWDHYNWGBCXHVOJ-AWEZNQCLSA-N
XLogP1.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155545702) is benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CF.
What is the InChIKey of benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WDHYNWGBCXHVOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-11(2)14(15(21)18-9-13(20)8-17)19-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)/t14-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 324.35 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155545702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).