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

C14H21N3O3 — CID 104894167

IUPAC(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)C1CCCCCC1
InChIInChI=1S/C14H21N3O3/c18-13(10-5-3-1-2-4-6-10)17-12(14(19)20)7-11-8-15-9-16-11/h8-10,12H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyUPEOUFMPMIIBKI-GFCCVEGCSA-N
MW279.34 g/mol
LogP1.49
Rot. Bonds5

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

(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894167) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894167
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)C1CCCCCC1
InChIInChI=1S/C14H21N3O3/c18-13(10-5-3-1-2-4-6-10)17-12(14(19)20)7-11-8-15-9-16-11/h8-10,12H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyUPEOUFMPMIIBKI-GFCCVEGCSA-N
XLogP1.49
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid
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2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 76985665
(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid
CID 104894315
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 104894143
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 114010399
(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 158624728
3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 107864239
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
CID 61182505
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylazepane-1-carbonyl)amino]propanoic acid
CID 104895227
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 7039229
(2R)-2-(cyclohexylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894418

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 104894167) is (2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid is O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)C1CCCCCC1.
What is the InChIKey of (2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is UPEOUFMPMIIBKI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-13(10-5-3-1-2-4-6-10)17-12(14(19)20)7-11-8-15-9-16-11/h8-10,12H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).