benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate

C16H28N2O2S — CID 126611804

IUPACbenzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate
SMILESCC(CN)(CCS(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H28N2O2S/c1-16(13-17,10-11-21(2,3)4)18-15(19)20-12-14-8-6-5-7-9-14/h5-9H,10-13,17H2,1-4H3,(H,18,19)
InChIKeyPBLPYMCGAMUTIZ-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.71
Rot. Bonds7

About benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate

benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate (PubChem CID 126611804) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate
PubChem CID126611804
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Namebenzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate
SMILESCC(CN)(CCS(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H28N2O2S/c1-16(13-17,10-11-21(2,3)4)18-15(19)20-12-14-8-6-5-7-9-14/h5-9H,10-13,17H2,1-4H3,(H,18,19)
InChIKeyPBLPYMCGAMUTIZ-UHFFFAOYSA-N
XLogP2.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2R)-1-amino-4-fluoro-2-methylbutan-2-yl]carbamate
CID 129412141
benzyl N-(1-amino-5,5,5-trifluoro-2-methylpentan-2-yl)carbamate
CID 86724733
benzyl N-(1-amino-4-fluoro-2-methylpentan-2-yl)carbamate
CID 126765970
benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate
CID 118488455
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 54094941
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-[4-(2-hydroxyethylsulfonyl)-2-methylbutan-2-yl]carbamate
CID 67507979
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate (CID 126611804) is benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate is CC(CN)(CCS(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate?
The InChIKey is PBLPYMCGAMUTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-16(13-17,10-11-21(2,3)4)18-15(19)20-12-14-8-6-5-7-9-14/h5-9H,10-13,17H2,1-4H3,(H,18,19).
What are the key properties of benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate?
benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate has a molecular weight of 312.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate is sourced from PubChem (CID 126611804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).