(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid

C12H20N2O6 — CID 103942887

IUPAC(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid
SMILESCC(O)C1CCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1
InChIInChI=1S/C12H20N2O6/c1-7(15)8-4-5-14(6-8)12(20)13-9(11(18)19)2-3-10(16)17/h7-9,15H,2-6H2,1H3,(H,13,20)(H,16,17)(H,18,19)/t7?,8?,9-/m0/s1
InChIKeyPGEWFWSUMZSDRI-HACHORDNSA-N
MW288.30 g/mol
LogP-0.28
Rot. Bonds6

About (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid

(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid (PubChem CID 103942887) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid
PubChem CID103942887
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid
SMILESCC(O)C1CCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1
InChIInChI=1S/C12H20N2O6/c1-7(15)8-4-5-14(6-8)12(20)13-9(11(18)19)2-3-10(16)17/h7-9,15H,2-6H2,1H3,(H,13,20)(H,16,17)(H,18,19)/t7?,8?,9-/m0/s1
InChIKeyPGEWFWSUMZSDRI-HACHORDNSA-N
XLogP-0.28
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
CID 103942890
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanoic acid
CID 107567485
(2R)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 103942895
(2S)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 103942898
(2S)-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 107146710
3-hydroxy-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106836832
(2R)-4-hydroxy-2-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 114005820
2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-4-methoxybutanoic acid
CID 106836809
2-[(3-aminopyrrolidine-1-carbonyl)amino]pentanedioic acid
CID 55029823
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525
4-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028159
(2S)-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]pentanedioic acid
CID 63979418

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid (CID 103942887) is (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid is CC(O)C1CCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1.
What is the InChIKey of (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid?
The InChIKey is PGEWFWSUMZSDRI-HACHORDNSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-7(15)8-4-5-14(6-8)12(20)13-9(11(18)19)2-3-10(16)17/h7-9,15H,2-6H2,1H3,(H,13,20)(H,16,17)(H,18,19)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid?
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid has a molecular weight of 288.30 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 103942887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).