(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid

C14H24N2O5 — CID 82813014

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1(C)CCCN1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-13(2,3)21-10(17)8-9(11(18)19)16-12(20)14(4)6-5-7-15-14/h9,15H,5-8H2,1-4H3,(H,16,20)(H,18,19)/t9-,14?/m0/s1
InChIKeyGVUOXNXMCKZKDX-CUVJYRNJSA-N
MW300.36 g/mol
LogP0.43
Rot. Bonds5

About (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 82813014) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID82813014
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1(C)CCCN1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-13(2,3)21-10(17)8-9(11(18)19)16-12(20)14(4)6-5-7-15-14/h9,15H,5-8H2,1-4H3,(H,16,20)(H,18,19)/t9-,14?/m0/s1
InChIKeyGVUOXNXMCKZKDX-CUVJYRNJSA-N
XLogP0.43
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-5-methoxy-2-[(2-methylpyrrolidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 103870614
(2R)-5-methoxy-2-[(2-methylpiperidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 107824378
tert-butyl N-[(2S)-2-methylpyrrolidine-2-carbonyl]carbamate
CID 125498081
5-methoxy-2-[(2-methylpiperidine-2-carbonyl)amino]pentanoic acid
CID 104597036
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-5-amino-2-[(2-methylpiperidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 104596611
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 82841692
(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82840627
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
N-(4-methoxybutan-2-yl)-2-methylpyrrolidine-2-carboxamide
CID 64605467
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-2-methylpyrrolidine-2-carboxamide
CID 112702823
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid
CID 82814294

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid (CID 82813014) is (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)C1(C)CCCN1)C(=O)O.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is GVUOXNXMCKZKDX-CUVJYRNJSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-13(2,3)21-10(17)8-9(11(18)19)16-12(20)14(4)6-5-7-15-14/h9,15H,5-8H2,1-4H3,(H,16,20)(H,18,19)/t9-,14?/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 300.36 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 82813014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).