[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride

C33H49ClN4O10 — CID 163944476

IUPAC[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
SMILESCc1ccc(N(C)C(=O)OCOC(=O)CC(C)N)cc1.Cc1ccc(N(C)C(=O)OCOC(=O)CC(C)NC(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C19H28N2O6.C14H20N2O4.ClH/c1-13-7-9-15(10-8-13)21(6)18(24)26-12-25-16(22)11-14(2)20-17(23)27-19(3,4)5;1-10-4-6-12(7-5-10)16(3)14(18)20-9-19-13(17)8-11(2)15;/h7-10,14H,11-12H2,1-6H3,(H,20,23);4-7,11H,8-9,15H2,1-3H3;1H
InChIKeyPJKJTQCGUZPURM-UHFFFAOYSA-N
MW697.23 g/mol
LogP5.60
Rot. Bonds11

About [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride

[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride (PubChem CID 163944476) has the molecular formula C33H49ClN4O10 and a molecular weight of 697.23 g/mol. Its IUPAC name is [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride.

Molecular Properties

Compound Name[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
PubChem CID163944476
Molecular FormulaC33H49ClN4O10
Molecular Weight697.23 g/mol
Exact Mass696.31
IUPAC Name[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
SMILESCc1ccc(N(C)C(=O)OCOC(=O)CC(C)N)cc1.Cc1ccc(N(C)C(=O)OCOC(=O)CC(C)NC(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C19H28N2O6.C14H20N2O4.ClH/c1-13-7-9-15(10-8-13)21(6)18(24)26-12-25-16(22)11-14(2)20-17(23)27-19(3,4)5;1-10-4-6-12(7-5-10)16(3)14(18)20-9-19-13(17)8-11(2)15;/h7-10,14H,11-12H2,1-6H3,(H,20,23);4-7,11H,8-9,15H2,1-3H3;1H
InChIKeyPJKJTQCGUZPURM-UHFFFAOYSA-N
XLogP5.60
TPSA176.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.23
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride with MolForge

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Related Compounds

[methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146488980
[methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate
CID 163945586
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
CID 102729509
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate
CID 146204294
tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate
CID 110315342
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
tert-butyl N-[3-[formyl(methyl)amino]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-N-methylcarbamate
CID 135191882
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605

Frequently Asked Questions

What is the IUPAC name of [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride?
The IUPAC name of [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride (CID 163944476) is [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride.
What is the SMILES notation for [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride?
The canonical SMILES for [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride is Cc1ccc(N(C)C(=O)OCOC(=O)CC(C)N)cc1.Cc1ccc(N(C)C(=O)OCOC(=O)CC(C)NC(=O)OC(C)(C)C)cc1.Cl.
What is the InChIKey of [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride?
The InChIKey is PJKJTQCGUZPURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6.C14H20N2O4.ClH/c1-13-7-9-15(10-8-13)21(6)18(24)26-12-25-16(22)11-14(2)20-17(23)27-19(3,4)5;1-10-4-6-12(7-5-10)16(3)14(18)20-9-19-13(17)8-11(2)15;/h7-10,14H,11-12H2,1-6H3,(H,20,23);4-7,11H,8-9,15H2,1-3H3;1H.
What are the key properties of [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride?
[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride has a molecular weight of 697.23 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride is sourced from PubChem (CID 163944476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).