methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid

C20H29N3O4 — CID 91613200

IUPACmethyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid
SMILESCC(C)CC(C(=O)N1CC=C(NOCc2ccccc2)CC1)N(C)C(=O)O
InChIInChI=1S/C20H29N3O4/c1-15(2)13-18(22(3)20(25)26)19(24)23-11-9-17(10-12-23)21-27-14-16-7-5-4-6-8-16/h4-9,15,18,21H,10-14H2,1-3H3,(H,25,26)
InChIKeyGDQRIMKVAJXQRO-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.85
Rot. Bonds8

About methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid

methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid (PubChem CID 91613200) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid
PubChem CID91613200
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namemethyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid
SMILESCC(C)CC(C(=O)N1CC=C(NOCc2ccccc2)CC1)N(C)C(=O)O
InChIInChI=1S/C20H29N3O4/c1-15(2)13-18(22(3)20(25)26)19(24)23-11-9-17(10-12-23)21-27-14-16-7-5-4-6-8-16/h4-9,15,18,21H,10-14H2,1-3H3,(H,25,26)
InChIKeyGDQRIMKVAJXQRO-UHFFFAOYSA-N
XLogP2.85
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-1-(2-Benzyloxycarbonylamino-2-hydroxycarbamoyl-ethylcarbamoyl)-2-methyl-butyl]-carbamic acid benzyl ester
CID 44462281
benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 134135884
Benzyloxycarbonylleucyl-hydroxamate
CID 171765
tert-butyl N-[1-[benzyloxy-[3-(dimethylamino)propyl]carbamoyl]undecyl]carbamate
CID 50899376
2-[1-(Hydroxycarbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 73349980
benzyl N-[2-[[(2R)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 44287312
N-[(Benzyloxy)carbonyl]glycyl-N-hydroxy-L-leucinamide
CID 71375175
Cbz-Gly-Gly-D-Leu-NHOH
CID 44287698
benzyl N-[2-[[1-[hydroxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 44287862
N*4*-Benzyloxy-N*1*-(1,2-dicarbamoyl-ethyl)-2-isopropyl-succinamide
CID 44307709
Cis-2-[(Benzyloxycarbamoyl-methyl)-ethyl-carbamoyl]-cyclohexanecarboxylic acid
CID 44375034
Cis-2-[(Benzyloxycarbamoyl-methyl)-methyl-carbamoyl]-cyclohexanecarboxylic acid
CID 44375039

Frequently Asked Questions

What is the IUPAC name of methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid?
The IUPAC name of methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid (CID 91613200) is methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid.
What is the SMILES notation for methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid?
The canonical SMILES for methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid is CC(C)CC(C(=O)N1CC=C(NOCc2ccccc2)CC1)N(C)C(=O)O.
What is the InChIKey of methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid?
The InChIKey is GDQRIMKVAJXQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-15(2)13-18(22(3)20(25)26)19(24)23-11-9-17(10-12-23)21-27-14-16-7-5-4-6-8-16/h4-9,15,18,21H,10-14H2,1-3H3,(H,25,26).
What are the key properties of methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid?
methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid has a molecular weight of 375.47 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid is sourced from PubChem (CID 91613200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).