tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate

C21H35N3O3 — CID 58276939

IUPACtert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC(C)CN(CC(C)C)C(=O)[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O3/c1-15(2)13-24(14-16(3)4)19(25)18(11-17-9-8-10-22-12-17)23-20(26)27-21(5,6)7/h8-10,12,15-16,18H,11,13-14H2,1-7H3,(H,23,26)/t18-/m0/s1
InChIKeyUPHOCUULFATIOK-SFHVURJKSA-N
MW377.53 g/mol
LogP3.66
Rot. Bonds8

About tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate (PubChem CID 58276939) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
PubChem CID58276939
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Nametert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC(C)CN(CC(C)C)C(=O)[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O3/c1-15(2)13-24(14-16(3)4)19(25)18(11-17-9-8-10-22-12-17)23-20(26)27-21(5,6)7/h8-10,12,15-16,18H,11,13-14H2,1-7H3,(H,23,26)/t18-/m0/s1
InChIKeyUPHOCUULFATIOK-SFHVURJKSA-N
XLogP3.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 158555091
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54035221
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 58276856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate (CID 58276939) is tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate is CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The InChIKey is UPHOCUULFATIOK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-15(2)13-24(14-16(3)4)19(25)18(11-17-9-8-10-22-12-17)23-20(26)27-21(5,6)7/h8-10,12,15-16,18H,11,13-14H2,1-7H3,(H,23,26)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate has a molecular weight of 377.53 g/mol, XLogP of 3.66, 8 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-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 58276939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).