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

C15H22N2O4 — CID 10469699

IUPACbenzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCON(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C15H22N2O4/c1-11(2)13(14(18)17(3)20-4)16-15(19)21-10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,16,19)/t13-/m0/s1
InChIKeyDALAFTJDWOFYOR-ZDUSSCGKSA-N
MW294.35 g/mol
LogP1.96
Rot. Bonds6

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

benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10469699) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10469699
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namebenzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCON(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C15H22N2O4/c1-11(2)13(14(18)17(3)20-4)16-15(19)21-10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,16,19)/t13-/m0/s1
InChIKeyDALAFTJDWOFYOR-ZDUSSCGKSA-N
XLogP1.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate
CID 89016974

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10469699) is benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CON(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DALAFTJDWOFYOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(2)13(14(18)17(3)20-4)16-15(19)21-10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,16,19)/t13-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 294.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10469699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).