4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid

C16H29N3O5 — CID 139425859

IUPAC4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)NC1CNC(C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C16H29N3O5/c1-15(2,3)11(19-14(23)24-16(4,5)6)12(20)18-9-7-10(13(21)22)17-8-9/h9-11,17H,7-8H2,1-6H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyIXEPKXTXKDYVRX-UHFFFAOYSA-N
MW343.42 g/mol
LogP0.86
Rot. Bonds4

About 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid

4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 139425859) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID139425859
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)NC1CNC(C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C16H29N3O5/c1-15(2,3)11(19-14(23)24-16(4,5)6)12(20)18-9-7-10(13(21)22)17-8-9/h9-11,17H,7-8H2,1-6H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyIXEPKXTXKDYVRX-UHFFFAOYSA-N
XLogP0.86
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylic acid
CID 146082538
(2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid
CID 21341558
tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 167222024
tert-butyl N-[(3S,7S)-5-hydroxy-7-methylazepan-3-yl]carbamate
CID 155190179
[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamic acid
CID 141220052
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 22362314
tert-butyl N-[(3S)-5-fluoropiperidin-3-yl]carbamate
CID 129241023
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
2-[(2R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]butanoic acid
CID 67270156
(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 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid (CID 139425859) is 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)NC1CNC(C(=O)O)C1)C(C)(C)C.
What is the InChIKey of 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is IXEPKXTXKDYVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-15(2,3)11(19-14(23)24-16(4,5)6)12(20)18-9-7-10(13(21)22)17-8-9/h9-11,17H,7-8H2,1-6H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid?
4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139425859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).