methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate

C13H24N2O5 — CID 79411094

IUPACmethyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H24N2O5/c1-8(2)4-9(13(19)20-3)14-12(18)7-15-5-10(16)11(17)6-15/h8-11,16-17H,4-7H2,1-3H3,(H,14,18)/t9?,10-,11+
InChIKeyHRIHQPKLBHTZBU-FGWVZKOKSA-N
MW288.34 g/mol
LogP-1.27
Rot. Bonds6

About methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 79411094) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate
PubChem CID79411094
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Namemethyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H24N2O5/c1-8(2)4-9(13(19)20-3)14-12(18)7-15-5-10(16)11(17)6-15/h8-11,16-17H,4-7H2,1-3H3,(H,14,18)/t9?,10-,11+
InChIKeyHRIHQPKLBHTZBU-FGWVZKOKSA-N
XLogP-1.27
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[2-[(3S)-3-hydroxypiperidin-1-yl]acetyl]amino]-4-methylpentanoate
CID 107225603
methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate
CID 115301996
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl 2-[[2-(cyclopentylamino)acetyl]amino]-4-methylpentanoate
CID 60687231
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl (2R)-2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoate
CID 8849399
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
(2S)-4-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide
CID 164701774

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate (CID 79411094) is methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is HRIHQPKLBHTZBU-FGWVZKOKSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-8(2)4-9(13(19)20-3)14-12(18)7-15-5-10(16)11(17)6-15/h8-11,16-17H,4-7H2,1-3H3,(H,14,18)/t9?,10-,11+.
What are the key properties of methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 288.34 g/mol, XLogP of -1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 79411094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).