(2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid

C15H28N2O4 — CID 67784433

IUPAC(2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(CN1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-10(2)11(16-14(20)21-15(3,4)5)9-17-8-6-7-12(17)13(18)19/h10-12H,6-9H2,1-5H3,(H,16,20)(H,18,19)/t11?,12-/m0/s1
InChIKeyZMZJSBRHTRSXML-KIYNQFGBSA-N
MW300.40 g/mol
LogP2.08
Rot. Bonds5

About (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid (PubChem CID 67784433) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid
PubChem CID67784433
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name(2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(CN1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-10(2)11(16-14(20)21-15(3,4)5)9-17-8-6-7-12(17)13(18)19/h10-12H,6-9H2,1-5H3,(H,16,20)(H,18,19)/t11?,12-/m0/s1
InChIKeyZMZJSBRHTRSXML-KIYNQFGBSA-N
XLogP2.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
CID 122038699
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175146052
(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 175604221
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 51056037
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873
(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70561743
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid (CID 67784433) is (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid is CC(C)C(CN1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZMZJSBRHTRSXML-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-10(2)11(16-14(20)21-15(3,4)5)9-17-8-6-7-12(17)13(18)19/h10-12H,6-9H2,1-5H3,(H,16,20)(H,18,19)/t11?,12-/m0/s1.
What are the key properties of (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67784433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).