tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate

C15H30N2O3S — CID 43103815

IUPACtert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
SMILESCCC(CC)NC(=O)C(CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3S/c1-7-11(8-2)16-13(18)12(9-10-21-6)17-14(19)20-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyQHAQAXVYHPPMFC-UHFFFAOYSA-N
MW318.48 g/mol
LogP2.94
Rot. Bonds8

About tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate

tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate (PubChem CID 43103815) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
PubChem CID43103815
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
SMILESCCC(CC)NC(=O)C(CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3S/c1-7-11(8-2)16-13(18)12(9-10-21-6)17-14(19)20-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyQHAQAXVYHPPMFC-UHFFFAOYSA-N
XLogP2.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 131750095
tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 85145706
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294159
tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236520
tert-butyl N-[(2S)-1-(3-ethylpent-1-yn-3-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 100996656
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 72747858
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate (CID 43103815) is tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate is CCC(CC)NC(=O)C(CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate?
The InChIKey is QHAQAXVYHPPMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-7-11(8-2)16-13(18)12(9-10-21-6)17-14(19)20-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate?
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate has a molecular weight of 318.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate is sourced from PubChem (CID 43103815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).