(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C13H20N4O4 — CID 104895085

IUPAC(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCOCCN(C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)C1CC1
InChIInChI=1S/C13H20N4O4/c1-21-5-4-17(10-2-3-10)13(20)16-11(12(18)19)6-9-7-14-8-15-9/h7-8,10-11H,2-6H2,1H3,(H,14,15)(H,16,20)(H,18,19)/t11-/m1/s1
InChIKeyHAYMEOZZCNGCFM-LLVKDONJSA-N
MW296.33 g/mol
LogP0.23
Rot. Bonds8

About (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104895085) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104895085
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCOCCN(C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)C1CC1
InChIInChI=1S/C13H20N4O4/c1-21-5-4-17(10-2-3-10)13(20)16-11(12(18)19)6-9-7-14-8-15-9/h7-8,10-11H,2-6H2,1H3,(H,14,15)(H,16,20)(H,18,19)/t11-/m1/s1
InChIKeyHAYMEOZZCNGCFM-LLVKDONJSA-N
XLogP0.23
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[cyclopropyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61196004
2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104873581
3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
CID 55010076
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
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2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61209566
(2R)-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895116
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
CID 104895210
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
CID 61198534
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104869330
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 114010399
(2S)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62122922

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104895085) is (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is COCCN(C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)C1CC1.
What is the InChIKey of (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is HAYMEOZZCNGCFM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-21-5-4-17(10-2-3-10)13(20)16-11(12(18)19)6-9-7-14-8-15-9/h7-8,10-11H,2-6H2,1H3,(H,14,15)(H,16,20)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104895085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).