(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H18N4O4 — CID 104895317

IUPAC(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1cnc[nH]1)NC(=O)N1CCC(CO)C1
InChIInChI=1S/C12H18N4O4/c17-6-8-1-2-16(5-8)12(20)15-10(11(18)19)3-9-4-13-7-14-9/h4,7-8,10,17H,1-3,5-6H2,(H,13,14)(H,15,20)(H,18,19)/t8?,10-/m1/s1
InChIKeyVDZYSILQSNUGPE-LHIURRSHSA-N
MW282.30 g/mol
LogP-0.57
Rot. Bonds5

About (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104895317) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104895317
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1cnc[nH]1)NC(=O)N1CCC(CO)C1
InChIInChI=1S/C12H18N4O4/c17-6-8-1-2-16(5-8)12(20)15-10(11(18)19)3-9-4-13-7-14-9/h4,7-8,10,17H,1-3,5-6H2,(H,13,14)(H,15,20)(H,18,19)/t8?,10-/m1/s1
InChIKeyVDZYSILQSNUGPE-LHIURRSHSA-N
XLogP-0.57
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895160
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62063812
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62944009
2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61403850
3-(1H-imidazol-5-yl)-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188935
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61189713
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
CID 61182505
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 104894143
3-hydroxy-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 112626765
(2R)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 104895259
3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 62968160
2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864278

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104895317) is (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@@H](Cc1cnc[nH]1)NC(=O)N1CCC(CO)C1.
What is the InChIKey of (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is VDZYSILQSNUGPE-LHIURRSHSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-6-8-1-2-16(5-8)12(20)15-10(11(18)19)3-9-4-13-7-14-9/h4,7-8,10,17H,1-3,5-6H2,(H,13,14)(H,15,20)(H,18,19)/t8?,10-/m1/s1.
What are the key properties of (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104895317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).