(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid

C12H16N4O3 — CID 114160258

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
SMILESC#CCCCNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H16N4O3/c1-2-3-4-5-14-12(19)16-10(11(17)18)6-9-7-13-8-15-9/h1,7-8,10H,3-6H2,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m1/s1
InChIKeyKAMNLBLURYTVOY-SNVBAGLBSA-N
MW264.28 g/mol
LogP0.12
Rot. Bonds7

About (2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid (PubChem CID 114160258) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
PubChem CID114160258
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
SMILESC#CCCCNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H16N4O3/c1-2-3-4-5-14-12(19)16-10(11(17)18)6-9-7-13-8-15-9/h1,7-8,10H,3-6H2,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m1/s1
InChIKeyKAMNLBLURYTVOY-SNVBAGLBSA-N
XLogP0.12
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-(benzylcarbamoylamino)-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-(pent-4-ynylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid (CID 114160258) is (2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid is C#CCCCNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid?
The InChIKey is KAMNLBLURYTVOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-3-4-5-14-12(19)16-10(11(17)18)6-9-7-13-8-15-9/h1,7-8,10H,3-6H2,(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-(pent-4-ynylcarbamoylamino)propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.12, 7 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-(pent-4-ynylcarbamoylamino)propanoic acid is sourced from PubChem (CID 114160258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).