(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid

C14H24N2O5 — CID 82814294

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)CC1CCNC1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-14(2,3)21-12(18)7-10(13(19)20)16-11(17)6-9-4-5-15-8-9/h9-10,15H,4-8H2,1-3H3,(H,16,17)(H,19,20)/t9?,10-/m0/s1
InChIKeySOPREYSQPPZIIU-AXDSSHIGSA-N
MW300.35 g/mol
LogP0.29
Rot. Bonds6

About (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid (PubChem CID 82814294) has the molecular formula C14H24N2O5 and a molecular weight of 300.35 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid
PubChem CID82814294
Molecular FormulaC14H24N2O5
Molecular Weight300.35 g/mol
Exact Mass300.17
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)CC1CCNC1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-14(2,3)21-12(18)7-10(13(19)20)16-11(17)6-9-4-5-15-8-9/h9-10,15H,4-8H2,1-3H3,(H,16,17)(H,19,20)/t9?,10-/m0/s1
InChIKeySOPREYSQPPZIIU-AXDSSHIGSA-N
XLogP0.29
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid with MolForge

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Related Compounds

(2R)-3-hydroxy-2-[(2-pyrrolidin-3-ylacetyl)amino]propanoic acid
CID 80750139
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(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
5-methoxy-5-oxo-2-[(2-piperidin-4-ylacetyl)amino]pentanoic acid
CID 82786150
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
3-hydroxy-2-[(2-piperidin-4-ylacetyl)amino]propanoic acid
CID 61157563
(2S)-3-hydroxy-2-[(2-piperidin-3-ylacetyl)amino]propanoic acid
CID 62675980
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230
(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307198

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid (CID 82814294) is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)CC1CCNC1)C(=O)O.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid?
The InChIKey is SOPREYSQPPZIIU-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-14(2,3)21-12(18)7-10(13(19)20)16-11(17)6-9-4-5-15-8-9/h9-10,15H,4-8H2,1-3H3,(H,16,17)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid has a molecular weight of 300.35 g/mol, XLogP of 0.29, 6 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]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 82814294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).