benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C19H23N3O4 — CID 9210795

IUPACbenzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cn1
InChIInChI=1S/C19H23N3O4/c1-13(2)17(18(23)21-15-9-10-16(25-3)20-11-15)22-19(24)26-12-14-7-5-4-6-8-14/h4-11,13,17H,12H2,1-3H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyUNRCKTBLEJGXAW-KRWDZBQOSA-N
MW357.41 g/mol
LogP2.98
Rot. Bonds7

About benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 9210795) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID9210795
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namebenzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cn1
InChIInChI=1S/C19H23N3O4/c1-13(2)17(18(23)21-15-9-10-16(25-3)20-11-15)22-19(24)26-12-14-7-5-4-6-8-14/h4-11,13,17H,12H2,1-3H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyUNRCKTBLEJGXAW-KRWDZBQOSA-N
XLogP2.98
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 26245375
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 30271496
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate
CID 60616500
N-[1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46652106
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 9210795) is benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cn1.
What is the InChIKey of benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UNRCKTBLEJGXAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13(2)17(18(23)21-15-9-10-16(25-3)20-11-15)22-19(24)26-12-14-7-5-4-6-8-14/h4-11,13,17H,12H2,1-3H3,(H,21,23)(H,22,24)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 357.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 9210795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).