benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate

C25H31NO5 — CID 18639022

IUPACbenzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate
SMILESCC(C)CCC(=O)CN(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO5/c1-19(2)14-15-22(27)17-26(3)25(29)31-23(16-20-10-6-4-7-11-20)24(28)30-18-21-12-8-5-9-13-21/h4-13,19,23H,14-18H2,1-3H3/t23-/m0/s1
InChIKeyIWMJXDSNYAKGNZ-QHCPKHFHSA-N
MW425.53 g/mol
LogP4.41
Rot. Bonds11

About benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate

benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate (PubChem CID 18639022) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate
PubChem CID18639022
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namebenzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate
SMILESCC(C)CCC(=O)CN(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO5/c1-19(2)14-15-22(27)17-26(3)25(29)31-23(16-20-10-6-4-7-11-20)24(28)30-18-21-12-8-5-9-13-21/h4-13,19,23H,14-18H2,1-3H3/t23-/m0/s1
InChIKeyIWMJXDSNYAKGNZ-QHCPKHFHSA-N
XLogP4.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
CID 18639004
benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate
CID 18638999
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
benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate
CID 57107304
benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate
CID 18639020
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301
benzyl 5-methyl-2-oxohexanoate
CID 18370146
(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid
CID 22845543
benzyl carbamate;4-methylpentanoic acid
CID 144902087
benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate
CID 10817123
(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638910

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate (CID 18639022) is benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate is CC(C)CCC(=O)CN(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate?
The InChIKey is IWMJXDSNYAKGNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31NO5/c1-19(2)14-15-22(27)17-26(3)25(29)31-23(16-20-10-6-4-7-11-20)24(28)30-18-21-12-8-5-9-13-21/h4-13,19,23H,14-18H2,1-3H3/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate?
benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate has a molecular weight of 425.53 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 18639022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).