tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate

C16H26N2O3S — CID 95181597

IUPACtert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc([C@H](C)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H26N2O3S/c1-10-8-9-13(22-10)12(3)18(7)14(19)11(2)17-15(20)21-16(4,5)6/h8-9,11-12H,1-7H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyOGYNGWWXDIDLEX-RYUDHWBXSA-N
MW326.46 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 95181597) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID95181597
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Nametert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc([C@H](C)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H26N2O3S/c1-10-8-9-13(22-10)12(3)18(7)14(19)11(2)17-15(20)21-16(4,5)6/h8-9,11-12H,1-7H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyOGYNGWWXDIDLEX-RYUDHWBXSA-N
XLogP3.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
CID 60962460
tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468160
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
CID 78961811
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 14824170
tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 95174235
tert-butyl N-[1-[methyl(pentan-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 71936586
3-amino-N,3-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 64676730
2-amino-2-cyclopropyl-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
CID 54873112
tert-butyl N-[4-(5-methylthiophen-2-yl)butan-2-yl]carbamate
CID 83980493
(2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 175023707
tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
CID 171884233
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 18009653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 95181597) is tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccc([C@H](C)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OGYNGWWXDIDLEX-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-10-8-9-13(22-10)12(3)18(7)14(19)11(2)17-15(20)21-16(4,5)6/h8-9,11-12H,1-7H3,(H,17,20)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 326.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 95181597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).