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

C11H16N4O3 — CID 64610178

IUPAC(2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CC1CNC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O3/c16-10(1-7-3-12-4-7)15-9(11(17)18)2-8-5-13-6-14-8/h5-7,9,12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyVCXXXWZGFTYBOE-VIFPVBQESA-N
MW252.27 g/mol
LogP-0.87
Rot. Bonds6

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

(2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 64610178) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID64610178
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CC1CNC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O3/c16-10(1-7-3-12-4-7)15-9(11(17)18)2-8-5-13-6-14-8/h5-7,9,12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyVCXXXWZGFTYBOE-VIFPVBQESA-N
XLogP-0.87
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 156779892
3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
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(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11379048
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 64610178) is (2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(CC1CNC1)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is VCXXXWZGFTYBOE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(1-7-3-12-4-7)15-9(11(17)18)2-8-5-13-6-14-8/h5-7,9,12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 64610178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).