(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid

C13H21N5O3 — CID 106021229

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
SMILESCN1CCCC1CNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N5O3/c1-18-4-2-3-10(18)7-15-13(21)17-11(12(19)20)5-9-6-14-8-16-9/h6,8,10-11H,2-5,7H2,1H3,(H,14,16)(H,19,20)(H2,15,17,21)/t10?,11-/m1/s1
InChIKeyVYFMQXDQGJLHNZ-RRKGBCIJSA-N
MW295.34 g/mol
LogP-0.20
Rot. Bonds6

About (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid (PubChem CID 106021229) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
PubChem CID106021229
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
SMILESCN1CCCC1CNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N5O3/c1-18-4-2-3-10(18)7-15-13(21)17-11(12(19)20)5-9-6-14-8-16-9/h6,8,10-11H,2-5,7H2,1H3,(H,14,16)(H,19,20)(H2,15,17,21)/t10?,11-/m1/s1
InChIKeyVYFMQXDQGJLHNZ-RRKGBCIJSA-N
XLogP-0.20
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61209208
3-(1H-imidazol-5-yl)-2-[(3-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 107864299
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
(2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
CID 104894968
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894982
(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
CID 104895131
3-(1H-imidazol-5-yl)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
CID 83018028
(2S)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62122922
(2R)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895165
3-(1H-imidazol-5-yl)-2-(piperidin-1-ylcarbamoylamino)propanoic acid
CID 83020220
(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106021134

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid (CID 106021229) is (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid is CN1CCCC1CNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is VYFMQXDQGJLHNZ-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-18-4-2-3-10(18)7-15-13(21)17-11(12(19)20)5-9-6-14-8-16-9/h6,8,10-11H,2-5,7H2,1H3,(H,14,16)(H,19,20)(H2,15,17,21)/t10?,11-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106021229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).