(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid

C16H28N2O6 — CID 139451874

IUPAC(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C16H28N2O6/c1-15(2,3)23-12(19)9-18(14(22)24-16(4,5)6)10-7-11(13(20)21)17-8-10/h10-11,17H,7-9H2,1-6H3,(H,20,21)/t10-,11+/m1/s1
InChIKeySBLDLFGKPMNHQR-MNOVXSKESA-N
MW344.41 g/mol
LogP1.38
Rot. Bonds4

About (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 139451874) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID139451874
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C16H28N2O6/c1-15(2,3)23-12(19)9-18(14(22)24-16(4,5)6)10-7-11(13(20)21)17-8-10/h10-11,17H,7-9H2,1-6H3,(H,20,21)/t10-,11+/m1/s1
InChIKeySBLDLFGKPMNHQR-MNOVXSKESA-N
XLogP1.38
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
(2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid
CID 21341558
2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048
2-[(2-methylcyclopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 91184991
tert-butyl N-cyclopropyl-N-(3-methoxy-2-oxopropyl)carbamate
CID 165465373
(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
CID 170451433
tert-butyl N-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]carbamate
CID 95913712
5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 67042420
2-[cyclobutyl-(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156633495
1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid
CID 22716025
(2S)-4-tert-butylpyrrolidine-2-carboxylic acid
CID 68652206
tert-butyl 2-[(2-methoxyacetyl)-(oxan-4-yl)amino]acetate
CID 126827438

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid (CID 139451874) is (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is SBLDLFGKPMNHQR-MNOVXSKESA-N. The full InChI is InChI=1S/C16H28N2O6/c1-15(2,3)23-12(19)9-18(14(22)24-16(4,5)6)10-7-11(13(20)21)17-8-10/h10-11,17H,7-9H2,1-6H3,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139451874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).