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

C17H29N3O7 — CID 21341558

IUPAC(2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)N[C@H]1CN[C@H](C(=O)O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O7/c1-16(2,3)26-14(24)20(15(25)27-17(4,5)6)9-12(21)19-10-7-11(13(22)23)18-8-10/h10-11,18H,7-9H2,1-6H3,(H,19,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyXPSUZUXXNSVBQL-MNOVXSKESA-N
MW387.43 g/mol
LogP1.09
Rot. Bonds4

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

(2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 21341558) has the molecular formula C17H29N3O7 and a molecular weight of 387.43 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID21341558
Molecular FormulaC17H29N3O7
Molecular Weight387.43 g/mol
Exact Mass387.20
IUPAC Name(2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)N[C@H]1CN[C@H](C(=O)O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O7/c1-16(2,3)26-14(24)20(15(25)27-17(4,5)6)9-12(21)19-10-7-11(13(22)23)18-8-10/h10-11,18H,7-9H2,1-6H3,(H,19,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyXPSUZUXXNSVBQL-MNOVXSKESA-N
XLogP1.09
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid
CID 139425859
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyrrolidine-2-carboxylic acid
CID 139451874
methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 118759565
(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylic acid
CID 146082538
(2S,4S)-4-[[2-(2,4-dichlorophenoxy)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 72882465
(2S)-4-tert-butylpyrrolidine-2-carboxylic acid
CID 68652206
4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid
CID 66999896
methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
CID 122414579
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 22362314
tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 167222024
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529
tert-butyl N-[2-[[3-(4-chlorophenyl)cyclobutyl]amino]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 166332739

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid (CID 21341558) is (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N(CC(=O)N[C@H]1CN[C@H](C(=O)O)C1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is XPSUZUXXNSVBQL-MNOVXSKESA-N. The full InChI is InChI=1S/C17H29N3O7/c1-16(2,3)26-14(24)20(15(25)27-17(4,5)6)9-12(21)19-10-7-11(13(22)23)18-8-10/h10-11,18H,7-9H2,1-6H3,(H,19,21)(H,22,23)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21341558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).