(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid

C12H18N4O3 — CID 106191581

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
SMILESCC(C)=CCNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O3/c1-8(2)3-4-14-12(19)16-10(11(17)18)5-9-6-13-7-15-9/h3,6-7,10H,4-5H2,1-2H3,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m1/s1
InChIKeyVVPZUNIQPJSYQE-SNVBAGLBSA-N
MW266.30 g/mol
LogP0.67
Rot. Bonds6

About (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid (PubChem CID 106191581) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
PubChem CID106191581
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
SMILESCC(C)=CCNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O3/c1-8(2)3-4-14-12(19)16-10(11(17)18)5-9-6-13-7-15-9/h3,6-7,10H,4-5H2,1-2H3,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m1/s1
InChIKeyVVPZUNIQPJSYQE-SNVBAGLBSA-N
XLogP0.67
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191443
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3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
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CID 63959935
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
CID 63958986
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(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 104895018
3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid (CID 106191581) is (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid is CC(C)=CCNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid?
The InChIKey is VVPZUNIQPJSYQE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(2)3-4-14-12(19)16-10(11(17)18)5-9-6-13-7-15-9/h3,6-7,10H,4-5H2,1-2H3,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106191581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).