methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate

C19H33N3O6 — CID 167229610

IUPACmethyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1O)NC(=O)[C@H](CC1CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O6/c1-19(2,3)28-18(26)22-13(9-11-5-6-11)16(24)21-14(17(25)27-4)10-12-7-8-20-15(12)23/h11-15,20,23H,5-10H2,1-4H3,(H,21,24)(H,22,26)/t12-,13-,14-,15?/m0/s1
InChIKeyXHNWBIOOANPPJL-LOKSQKBWSA-N
MW399.49 g/mol
LogP0.66
Rot. Bonds8

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

methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate (PubChem CID 167229610) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate
PubChem CID167229610
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Namemethyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1O)NC(=O)[C@H](CC1CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O6/c1-19(2,3)28-18(26)22-13(9-11-5-6-11)16(24)21-14(17(25)27-4)10-12-7-8-20-15(12)23/h11-15,20,23H,5-10H2,1-4H3,(H,21,24)(H,22,26)/t12-,13-,14-,15?/m0/s1
InChIKeyXHNWBIOOANPPJL-LOKSQKBWSA-N
XLogP0.66
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate with MolForge

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Related Compounds

methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
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)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate
CID 166893082
methyl (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22812956
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59201511
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
CID 169193703
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate (CID 167229610) is methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1O)NC(=O)[C@H](CC1CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate?
The InChIKey is XHNWBIOOANPPJL-LOKSQKBWSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-19(2,3)28-18(26)22-13(9-11-5-6-11)16(24)21-14(17(25)27-4)10-12-7-8-20-15(12)23/h11-15,20,23H,5-10H2,1-4H3,(H,21,24)(H,22,26)/t12-,13-,14-,15?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate?
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate has a molecular weight of 399.49 g/mol, XLogP of 0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate is sourced from PubChem (CID 167229610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).