methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C20H33N3O6 — CID 175458211

IUPACmethyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(CC1CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O6/c1-20(2,3)29-19(27)23-14(10-12-6-5-7-12)17(25)22-15(18(26)28-4)11-13-8-9-21-16(13)24/h12-15H,5-11H2,1-4H3,(H,21,24)(H,22,25)(H,23,27)/t13-,14?,15?/m0/s1
InChIKeyJYSCNOJNOMCFAB-NFOMZHRRSA-N
MW411.50 g/mol
LogP1.25
Rot. Bonds8

About methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 175458211) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID175458211
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Namemethyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(CC1CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O6/c1-20(2,3)29-19(27)23-14(10-12-6-5-7-12)17(25)22-15(18(26)28-4)11-13-8-9-21-16(13)24/h12-15H,5-11H2,1-4H3,(H,21,24)(H,22,25)(H,23,27)/t13-,14?,15?/m0/s1
InChIKeyJYSCNOJNOMCFAB-NFOMZHRRSA-N
XLogP1.25
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458621
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 162479406
methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175379745
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884301

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 175458211) is methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(CC1CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is JYSCNOJNOMCFAB-NFOMZHRRSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-20(2,3)29-19(27)23-14(10-12-6-5-7-12)17(25)22-15(18(26)28-4)11-13-8-9-21-16(13)24/h12-15H,5-11H2,1-4H3,(H,21,24)(H,22,25)(H,23,27)/t13-,14?,15?/m0/s1.
What are the key properties of methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 411.50 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 175458211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).