(2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid

C11H17N3O4 — CID 59096138

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
SMILESCC(C)OCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-7(2)18-5-10(15)14-9(11(16)17)3-8-4-12-6-13-8/h4,6-7,9H,3,5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyJRNTVSRUVBNZKR-VIFPVBQESA-N
MW255.27 g/mol
LogP-0.05
Rot. Bonds7

About (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid (PubChem CID 59096138) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
PubChem CID59096138
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
SMILESCC(C)OCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-7(2)18-5-10(15)14-9(11(16)17)3-8-4-12-6-13-8/h4,6-7,9H,3,5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyJRNTVSRUVBNZKR-VIFPVBQESA-N
XLogP-0.05
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 129303291
2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864229
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
CID 123248896
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid (CID 59096138) is (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid is CC(C)OCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
The InChIKey is JRNTVSRUVBNZKR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7(2)18-5-10(15)14-9(11(16)17)3-8-4-12-6-13-8/h4,6-7,9H,3,5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid is sourced from PubChem (CID 59096138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).