(2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid

C10H18N2O3 — CID 63006443

IUPAC(2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCNC1)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-3-4-11-5-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1
InChIKeyWDGAEXPOVIFUEV-MQWKRIRWSA-N
MW214.26 g/mol
LogP-0.18
Rot. Bonds4

About (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid

(2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid (PubChem CID 63006443) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
PubChem CID63006443
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCNC1)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-3-4-11-5-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1
InChIKeyWDGAEXPOVIFUEV-MQWKRIRWSA-N
XLogP-0.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylbutan-2-yl)pyrrolidine-3-carboxamide
CID 63005391
tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate
CID 175766153
N-(4-methylpent-1-yn-3-yl)pyrrolidine-3-carboxamide
CID 130481480
(3R)-N-(1-amino-3-methyl-1-oxobutan-2-yl)piperidine-3-carboxamide
CID 106344996
2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090
(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 972243
N-(5-methylhexan-2-yl)pyrrolidine-3-carboxamide
CID 63005264
(3S)-N-butan-2-ylpyrrolidine-3-carboxamide;hydrochloride
CID 130617096
(3S)-N-(1-cyclobutylethyl)pyrrolidine-3-carboxamide
CID 164655377
(2S)-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 81139769
3-methyl-2-[(5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 81455410
N-[1-(dimethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 63005398

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid (CID 63006443) is (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid is CC(C)[C@H](NC(=O)C1CCNC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid?
The InChIKey is WDGAEXPOVIFUEV-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-3-4-11-5-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid?
(2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid has a molecular weight of 214.26 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid is sourced from PubChem (CID 63006443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).