methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C18H30N2O7 — CID 162413292

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O7/c1-17(2,3)26-15(23)20(16(24)27-18(4,5)6)12(14(22)25-7)10-11-8-9-19-13(11)21/h11-12H,8-10H2,1-7H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyHRSYZHWLVOLMAM-RYUDHWBXSA-N
MW386.45 g/mol
LogP2.23
Rot. Bonds4

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 162413292) has the molecular formula C18H30N2O7 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID162413292
Molecular FormulaC18H30N2O7
Molecular Weight386.45 g/mol
Exact Mass386.21
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O7/c1-17(2,3)26-15(23)20(16(24)27-18(4,5)6)12(14(22)25-7)10-11-8-9-19-13(11)21/h11-12H,8-10H2,1-7H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyHRSYZHWLVOLMAM-RYUDHWBXSA-N
XLogP2.23
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 162413292) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is HRSYZHWLVOLMAM-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H30N2O7/c1-17(2,3)26-15(23)20(16(24)27-18(4,5)6)12(14(22)25-7)10-11-8-9-19-13(11)21/h11-12H,8-10H2,1-7H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 386.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 162413292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).