benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride

C16H32N2O2 — CID 160578481

IUPACbenzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride
SMILESCC[C@H](C)N.CC[C@H](C)NC(=O)OCc1ccccc1.[H][2H].[H][2H]
InChIInChI=1S/C12H17NO2.C4H11N.2H2/c1-3-10(2)13-12(14)15-9-11-7-5-4-6-8-11;1-3-4(2)5;;/h4-8,10H,3,9H2,1-2H3,(H,13,14);4H,3,5H2,1-2H3;2*1H/t10-;4-;;/m00../s1/i;;2*1+1
InChIKeyRBLQRFFNKIJTKF-OAVJLOFJSA-N
MW286.46 g/mol
LogP3.95
Rot. Bonds5

About benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride

benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride (PubChem CID 160578481) has the molecular formula C16H32N2O2 and a molecular weight of 286.46 g/mol. Its IUPAC name is benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride.

Molecular Properties

Compound Namebenzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride
PubChem CID160578481
Molecular FormulaC16H32N2O2
Molecular Weight286.46 g/mol
Exact Mass286.26
IUPAC Namebenzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride
SMILESCC[C@H](C)N.CC[C@H](C)NC(=O)OCc1ccccc1.[H][2H].[H][2H]
InChIInChI=1S/C12H17NO2.C4H11N.2H2/c1-3-10(2)13-12(14)15-9-11-7-5-4-6-8-11;1-3-4(2)5;;/h4-8,10H,3,9H2,1-2H3,(H,13,14);4H,3,5H2,1-2H3;2*1H/t10-;4-;;/m00../s1/i;;2*1+1
InChIKeyRBLQRFFNKIJTKF-OAVJLOFJSA-N
XLogP3.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11631115
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CID 123859243
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-[1-(2-phenylmethoxyethoxy)propan-2-yl]carbamate
CID 146517395
benzyl N-(butan-2-ylsulfamoyl)carbamate
CID 176960952

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride?
The IUPAC name of benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride (CID 160578481) is benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride.
What is the SMILES notation for benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride?
The canonical SMILES for benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride is CC[C@H](C)N.CC[C@H](C)NC(=O)OCc1ccccc1.[H][2H].[H][2H].
What is the InChIKey of benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride?
The InChIKey is RBLQRFFNKIJTKF-OAVJLOFJSA-N. The full InChI is InChI=1S/C12H17NO2.C4H11N.2H2/c1-3-10(2)13-12(14)15-9-11-7-5-4-6-8-11;1-3-4(2)5;;/h4-8,10H,3,9H2,1-2H3,(H,13,14);4H,3,5H2,1-2H3;2*1H/t10-;4-;;/m00../s1/i;;2*1+1.
What are the key properties of benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride?
benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride has a molecular weight of 286.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride is sourced from PubChem (CID 160578481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).