(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

C12H20N2O5 — CID 91008457

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-12(2,3)19-11(18)14-8(10(16)17)6-7-4-5-13-9(7)15/h7-8H,4-6H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)/t7-,8-/m0/s1
InChIKeyRWCCIYJJIFJDQO-YUMQZZPRSA-N
MW272.30 g/mol
LogP0.49
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (PubChem CID 91008457) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
PubChem CID91008457
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-12(2,3)19-11(18)14-8(10(16)17)6-7-4-5-13-9(7)15/h7-8H,4-6H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)/t7-,8-/m0/s1
InChIKeyRWCCIYJJIFJDQO-YUMQZZPRSA-N
XLogP0.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid 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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (CID 91008457) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The InChIKey is RWCCIYJJIFJDQO-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-12(2,3)19-11(18)14-8(10(16)17)6-7-4-5-13-9(7)15/h7-8H,4-6H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 91008457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).