(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid

C18H32N2O5 — CID 170165765

IUPAC(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESCC[C@@H]1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C18H32N2O5/c1-8-11-9-10-20(12(11)15(22)23)14(21)13(17(2,3)4)19-16(24)25-18(5,6)7/h11-13H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11-,12+,13?/m1/s1
InChIKeyRTPSSRMSWWVAKO-OJRHAOMCSA-N
MW356.46 g/mol
LogP2.64
Rot. Bonds4

About (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid

(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid (PubChem CID 170165765) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
PubChem CID170165765
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESCC[C@@H]1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C18H32N2O5/c1-8-11-9-10-20(12(11)15(22)23)14(21)13(17(2,3)4)19-16(24)25-18(5,6)7/h11-13H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11-,12+,13?/m1/s1
InChIKeyRTPSSRMSWWVAKO-OJRHAOMCSA-N
XLogP2.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 131996811
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate
CID 91583270
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 59677749
tert-butyl (2S,3S)-1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-3-propylpyrrolidine-2-carboxylate
CID 144562783
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;ethyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 159539063
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid (CID 170165765) is (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid is CC[C@@H]1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is RTPSSRMSWWVAKO-OJRHAOMCSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-8-11-9-10-20(12(11)15(22)23)14(21)13(17(2,3)4)19-16(24)25-18(5,6)7/h11-13H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11-,12+,13?/m1/s1.
What are the key properties of (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 356.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170165765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).