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

C13H20N4O3 — CID 104895210

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
SMILESCC1CC1CN(C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-8-3-9(8)6-17(2)13(20)16-11(12(18)19)4-10-5-14-7-15-10/h5,7-9,11H,3-4,6H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)/t8?,9?,11-/m1/s1
InChIKeySGASQJZXAVAFRL-NWGYLPEXSA-N
MW280.33 g/mol
LogP0.70
Rot. Bonds6

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

(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 104895210) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
PubChem CID104895210
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
SMILESCC1CC1CN(C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-8-3-9(8)6-17(2)13(20)16-11(12(18)19)4-10-5-14-7-15-10/h5,7-9,11H,3-4,6H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)/t8?,9?,11-/m1/s1
InChIKeySGASQJZXAVAFRL-NWGYLPEXSA-N
XLogP0.70
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61435830
2-[[cyclopropyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104873581
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
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(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]pentanedioic acid
CID 63859361
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 61197411
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid (CID 104895210) is (2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid is CC1CC1CN(C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is SGASQJZXAVAFRL-NWGYLPEXSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8-3-9(8)6-17(2)13(20)16-11(12(18)19)4-10-5-14-7-15-10/h5,7-9,11H,3-4,6H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)/t8?,9?,11-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 104895210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).