(2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid

C14H24N2O5 — CID 17040185

IUPAC(2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H24N2O5/c1-8(2)10(12(18)19)16-7-6-9(11(16)17)15-13(20)21-14(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,20)(H,18,19)/t9-,10-/m0/s1
InChIKeyKTNDZURPIXJJQU-UWVGGRQHSA-N
MW300.36 g/mol
LogP1.22
Rot. Bonds4

About (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid

(2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid (PubChem CID 17040185) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid
PubChem CID17040185
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H24N2O5/c1-8(2)10(12(18)19)16-7-6-9(11(16)17)15-13(20)21-14(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,20)(H,18,19)/t9-,10-/m0/s1
InChIKeyKTNDZURPIXJJQU-UWVGGRQHSA-N
XLogP1.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid (CID 17040185) is (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid is CC(C)[C@@H](C(=O)O)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid?
The InChIKey is KTNDZURPIXJJQU-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-8(2)10(12(18)19)16-7-6-9(11(16)17)15-13(20)21-14(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,20)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid?
(2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 17040185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).