5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid

C13H24N2O4 — CID 104686906

IUPAC5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N1CCC(C(C)O)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(12(17)18)4-3-6-14-13(19)15-7-5-11(8-15)10(2)16/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXBAXMRCTQNVEQU-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.90
Rot. Bonds6

About 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid

5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 104686906) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
PubChem CID104686906
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N1CCC(C(C)O)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(12(17)18)4-3-6-14-13(19)15-7-5-11(8-15)10(2)16/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXBAXMRCTQNVEQU-UHFFFAOYSA-N
XLogP0.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(1S)-1-hydroxyethyl]-N-(5-methylhexyl)pyrrolidine-1-carboxamide
CID 97351621
2-methyl-5-[(4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 113440701
5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 104686905
5-[(4-carbamoylpiperidine-1-carbonyl)amino]-2-methylpentanoic acid
CID 104686059
2-hydroxy-4-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 107840959
(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-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
CID 103942890
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanoic acid
CID 107567485
2-hydroxy-4-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841501
7-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]heptanoic acid
CID 106836825
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid
CID 103942887

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid (CID 104686906) is 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)N1CCC(C(C)O)C1)C(=O)O.
What is the InChIKey of 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
The InChIKey is XBAXMRCTQNVEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(12(17)18)4-3-6-14-13(19)15-7-5-11(8-15)10(2)16/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid?
5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104686906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).