(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C11H18N4O3 — CID 104894538

IUPAC(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCNCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-2-12-4-3-10(16)15-9(11(17)18)5-8-6-13-7-14-8/h6-7,9,12H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyOBNFQXZRRZWDAR-SECBINFHSA-N
MW254.29 g/mol
LogP-0.48
Rot. Bonds8

About (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894538) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894538
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCNCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-2-12-4-3-10(16)15-9(11(17)18)5-8-6-13-7-14-8/h6-7,9,12H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyOBNFQXZRRZWDAR-SECBINFHSA-N
XLogP-0.48
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
CID 123248896
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104894538) is (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is CCNCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is OBNFQXZRRZWDAR-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-2-12-4-3-10(16)15-9(11(17)18)5-8-6-13-7-14-8/h6-7,9,12H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 254.29 g/mol, XLogP of -0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).