(2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate

C24H33N3O4 — CID 44544311

IUPAC(2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(COC(=O)N[C@@](C)(Cc2ccc(O)cc2)C(=O)NCCC(C)C)cc(C)n1
InChIInChI=1S/C24H33N3O4/c1-16(2)10-11-25-22(29)24(5,14-19-6-8-21(28)9-7-19)27-23(30)31-15-20-12-17(3)26-18(4)13-20/h6-9,12-13,16,28H,10-11,14-15H2,1-5H3,(H,25,29)(H,27,30)/t24-/m0/s1
InChIKeyCTVHDSQEBIVKTQ-DEOSSOPVSA-N
MW427.55 g/mol
LogP3.79
Rot. Bonds9

About (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate

(2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 44544311) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate
PubChem CID44544311
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(COC(=O)N[C@@](C)(Cc2ccc(O)cc2)C(=O)NCCC(C)C)cc(C)n1
InChIInChI=1S/C24H33N3O4/c1-16(2)10-11-25-22(29)24(5,14-19-6-8-21(28)9-7-19)27-23(30)31-15-20-12-17(3)26-18(4)13-20/h6-9,12-13,16,28H,10-11,14-15H2,1-5H3,(H,25,29)(H,27,30)/t24-/m0/s1
InChIKeyCTVHDSQEBIVKTQ-DEOSSOPVSA-N
XLogP3.79
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

carbamic acid, [(1S)-2-[[(3-bromo-4,5-dihydro-5-isoxazolyl)methyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]-, 4-pyridinylmethyl ester
CID 644323
benzyl N-[(1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 177663855
[6-[(4-fluorophenyl)-hydroxymethyl]-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 121347145
pyridin-4-ylmethyl N-[(2S)-1-(4-hydroxy-3,5-ditritiophenyl)-2,7-dimethyl-3-oxooctan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde
CID 159509339
6-(Ethylcarbamoyl)-4-(4-methoxyphenyl)pyridine-2-carboxylic acid
CID 139213281
6-(Ethylcarbamoyl)-4-(4-hydroxyphenyl)pyridine-2-carboxylic acid
CID 139213283
3-(3-fluoro-4-methoxyphenyl)-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 87041482
3-[4-(difluoromethoxy)phenyl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 87041591
4-(4-Methoxyphenyl)-N-[1-(6-methylpyridin-2-YL)propyl]butanamide
CID 91792461
N-[2-(4-hydroxyphenyl)ethyl]-6-(4-methoxyphenyl)pyridine-2-carboxamide
CID 117087849
3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 126464702
N-(t-butyloxycarbonyl)-4-hydroxy-L-phenylalanine 4-pyridylamide
CID 18637474

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate (CID 44544311) is (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate is Cc1cc(COC(=O)N[C@@](C)(Cc2ccc(O)cc2)C(=O)NCCC(C)C)cc(C)n1.
What is the InChIKey of (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is CTVHDSQEBIVKTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-16(2)10-11-25-22(29)24(5,14-19-6-8-21(28)9-7-19)27-23(30)31-15-20-12-17(3)26-18(4)13-20/h6-9,12-13,16,28H,10-11,14-15H2,1-5H3,(H,25,29)(H,27,30)/t24-/m0/s1.
What are the key properties of (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate?
(2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 427.55 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-pyridinyl)methyl N-[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44544311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).