4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

C12H19NO7 — CID 164608568

IUPAC4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C(O)CC(=O)O)C1CNC(C(=O)O)C1CC(=O)O
InChIInChI=1S/C12H19NO7/c1-5(8(14)3-10(17)18)7-4-13-11(12(19)20)6(7)2-9(15)16/h5-8,11,13-14H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyQRPLWCDTVQJWLX-UHFFFAOYSA-N
MW289.28 g/mol
LogP-0.78
Rot. Bonds7

About 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 164608568) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID164608568
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C(O)CC(=O)O)C1CNC(C(=O)O)C1CC(=O)O
InChIInChI=1S/C12H19NO7/c1-5(8(14)3-10(17)18)7-4-13-11(12(19)20)6(7)2-9(15)16/h5-8,11,13-14H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyQRPLWCDTVQJWLX-UHFFFAOYSA-N
XLogP-0.78
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

Tetrahydrodomoic Acid
CID 449234
(2S,3S,4R)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 44828490
(2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 24867492
Lopac-D-1064
CID 6603810
(2S,3S,4R)-4-butan-2-yl-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 11957518
(2R,3R,4S)-4-butyl-3-(carboxymethyl)-3-hydroxy-5-oxopyrrolidine-2-carboxylic acid
CID 101576640
5-(2'-Hydroxypropyl)-4-carboxyproline
CID 129809504
methyl (2R,3R,4S)-4-butyl-3-hydroxy-3-(2-methoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 134859578
3-(Carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid
CID 67777938
(2S)-4-(2-hydroxypropyl)pyrrolidine-2-carboxylic acid
CID 69111982
(2R,3R)-3-hydroxy-2-methyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 117668161
(2R,3R)-3-methoxy-2-methyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 117668307

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 164608568) is 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is CC(C(O)CC(=O)O)C1CNC(C(=O)O)C1CC(=O)O.
What is the InChIKey of 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QRPLWCDTVQJWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7/c1-5(8(14)3-10(17)18)7-4-13-11(12(19)20)6(7)2-9(15)16/h5-8,11,13-14H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of -0.78, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-3-hydroxybutan-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164608568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).