methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate

C23H33NO4 — CID 10905176

IUPACmethyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate
SMILESC#CC[C@@H](CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(CC)C(=O)OC
InChIInChI=1S/C23H33NO4/c1-7-12-19(20(8-2)21(25)27-6)15-16-24(22(26)28-23(3,4)5)17-18-13-10-9-11-14-18/h1,9-11,13-14,19-20H,8,12,15-17H2,2-6H3/t19-,20?/m0/s1
InChIKeyTWOSBZFZXZHCQC-XJDOXCRVSA-N
MW387.52 g/mol
LogP4.65
Rot. Bonds9

About methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate

methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate (PubChem CID 10905176) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate
PubChem CID10905176
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Namemethyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate
SMILESC#CC[C@@H](CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(CC)C(=O)OC
InChIInChI=1S/C23H33NO4/c1-7-12-19(20(8-2)21(25)27-6)15-16-24(22(26)28-23(3,4)5)17-18-13-10-9-11-14-18/h1,9-11,13-14,19-20H,8,12,15-17H2,2-6H3/t19-,20?/m0/s1
InChIKeyTWOSBZFZXZHCQC-XJDOXCRVSA-N
XLogP4.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Glutaric acid, monoamide, N-methyl-N-benzyl-, isohexyl ester
CID 91710850
Glutaric acid, monoamide, N-methyl-N-benzyl-, pentyl ester
CID 91710852
Glutaric acid, monoamide, N-methyl-N-benzyl-, propyl ester
CID 91710864
Glutaric acid, monoamide, N-methyl-N-benzyl-, isobutyl ester
CID 91710865
Glutaric acid, monoamide, N-methyl-N-benzyl-, butyl ester
CID 91710866
tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate
CID 10971749
Methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 130004179
tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate
CID 134879135
Methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate
CID 162404598
Methyl 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 176435305
ethyl (2S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate
CID 97290124
ethyl (2R)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluoro-2-methylpentanoate
CID 97290125

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate?
The IUPAC name of methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate (CID 10905176) is methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate.
What is the SMILES notation for methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate?
The canonical SMILES for methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate is C#CC[C@@H](CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(CC)C(=O)OC.
What is the InChIKey of methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate?
The InChIKey is TWOSBZFZXZHCQC-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H33NO4/c1-7-12-19(20(8-2)21(25)27-6)15-16-24(22(26)28-23(3,4)5)17-18-13-10-9-11-14-18/h1,9-11,13-14,19-20H,8,12,15-17H2,2-6H3/t19-,20?/m0/s1.
What are the key properties of methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate?
methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate has a molecular weight of 387.52 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate is sourced from PubChem (CID 10905176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).