(2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid

C11H20N2O5 — CID 107841420

IUPAC(2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCC1CCN(C(=O)NCC[C@H](O)C(=O)O)C1CO
InChIInChI=1S/C11H20N2O5/c1-7-3-5-13(8(7)6-14)11(18)12-4-2-9(15)10(16)17/h7-9,14-15H,2-6H2,1H3,(H,12,18)(H,16,17)/t7?,8?,9-/m0/s1
InChIKeyRRKDZRBXFLQDCZ-HACHORDNSA-N
MW260.29 g/mol
LogP-0.77
Rot. Bonds5

About (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 107841420) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID107841420
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCC1CCN(C(=O)NCC[C@H](O)C(=O)O)C1CO
InChIInChI=1S/C11H20N2O5/c1-7-3-5-13(8(7)6-14)11(18)12-4-2-9(15)10(16)17/h7-9,14-15H,2-6H2,1H3,(H,12,18)(H,16,17)/t7?,8?,9-/m0/s1
InChIKeyRRKDZRBXFLQDCZ-HACHORDNSA-N
XLogP-0.77
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 114007449
2-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]propanoic acid
CID 102783165
2-hydroxy-4-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 114007247
(2S)-2-hydroxy-4-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107835108
(2S)-2-hydroxy-4-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 107838122
ethyl 2-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]acetate
CID 102784479
2-hydroxy-4-[[3-(hydroxymethyl)morpholine-4-carbonyl]amino]butanoic acid
CID 114007756
3-[(2-ethyl-3-methylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122017839
2-hydroxy-4-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841501
(2S)-4-[(2,5-dimethylmorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
CID 107838466
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107841410
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid (CID 107841420) is (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid is CC1CCN(C(=O)NCC[C@H](O)C(=O)O)C1CO.
What is the InChIKey of (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is RRKDZRBXFLQDCZ-HACHORDNSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-7-3-5-13(8(7)6-14)11(18)12-4-2-9(15)10(16)17/h7-9,14-15H,2-6H2,1H3,(H,12,18)(H,16,17)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 107841420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).