benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate

C24H30N2O6 — CID 18639004

IUPACbenzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
SMILESCC(C)COC(=O)N(C)N(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-18(2)16-31-23(28)25(3)26(4)24(29)32-21(15-19-11-7-5-8-12-19)22(27)30-17-20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3/t21-/m0/s1
InChIKeyCSKNRFSVEAQDDD-NRFANRHFSA-N
MW442.51 g/mol
LogP4.05
Rot. Bonds8

About benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate

benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate (PubChem CID 18639004) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
PubChem CID18639004
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namebenzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
SMILESCC(C)COC(=O)N(C)N(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-18(2)16-31-23(28)25(3)26(4)24(29)32-21(15-19-11-7-5-8-12-19)22(27)30-17-20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3/t21-/m0/s1
InChIKeyCSKNRFSVEAQDDD-NRFANRHFSA-N
XLogP4.05
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638910
benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate
CID 18639022
benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate
CID 10743475
benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate
CID 54215648
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301
benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate
CID 57107304
benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate
CID 18638999
2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid
CID 19753965
benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate
CID 18639020
benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate
CID 10817123
2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate
CID 10504485
[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl] 2-(2-methylpropanoyl)diazinane-1-carboxylate
CID 18638949

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate (CID 18639004) is benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate is CC(C)COC(=O)N(C)N(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate?
The InChIKey is CSKNRFSVEAQDDD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-18(2)16-31-23(28)25(3)26(4)24(29)32-21(15-19-11-7-5-8-12-19)22(27)30-17-20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate?
benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate has a molecular weight of 442.51 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 18639004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).