(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid

C12H22N2O4 — CID 80749708

IUPAC(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid
SMILESCC1CCC(C)N1C(C)C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-7-4-5-8(2)14(7)9(3)11(16)13-10(6-15)12(17)18/h7-10,15H,4-6H2,1-3H3,(H,13,16)(H,17,18)/t7?,8?,9?,10-/m1/s1
InChIKeyRKBFWWNVGBFVKB-SYZWKDNESA-N
MW258.32 g/mol
LogP-0.19
Rot. Bonds5

About (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid

(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid (PubChem CID 80749708) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid
PubChem CID80749708
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid
SMILESCC1CCC(C)N1C(C)C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-7-4-5-8(2)14(7)9(3)11(16)13-10(6-15)12(17)18/h7-10,15H,4-6H2,1-3H3,(H,13,16)(H,17,18)/t7?,8?,9?,10-/m1/s1
InChIKeyRKBFWWNVGBFVKB-SYZWKDNESA-N
XLogP-0.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 104906138
2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357542
(2R)-3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 80750387
3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188214
(2S)-3-hydroxy-2-(2-methylpentanoylamino)propanoic acid
CID 61151739
(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
CID 61153507
(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 62329877
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride
CID 122235943
(2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid
CID 175753352
(2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid
CID 44630224
(2R)-3-hydroxy-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 80747756
N-(2-amino-2-cyclopropylethyl)-2-(2,5-dimethylpyrrolidin-1-yl)propanamide
CID 113282148

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid (CID 80749708) is (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid is CC1CCC(C)N1C(C)C(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid?
The InChIKey is RKBFWWNVGBFVKB-SYZWKDNESA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7-4-5-8(2)14(7)9(3)11(16)13-10(6-15)12(17)18/h7-10,15H,4-6H2,1-3H3,(H,13,16)(H,17,18)/t7?,8?,9?,10-/m1/s1.
What are the key properties of (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid?
(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80749708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).