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

C12H17N3O6S — CID 158624728

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H](S(=O)(=O)O)C1
InChIInChI=1S/C12H17N3O6S/c16-11(7-1-2-9(3-7)22(19,20)21)15-10(12(17)18)4-8-5-13-6-14-8/h5-7,9-10H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20,21)/t7-,9-,10-/m0/s1
InChIKeyHYLFQDVVLVBBHZ-HGNGGELXSA-N
MW331.35 g/mol
LogP-0.42
Rot. Bonds6

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

(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid (PubChem CID 158624728) has the molecular formula C12H17N3O6S and a molecular weight of 331.35 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
PubChem CID158624728
Molecular FormulaC12H17N3O6S
Molecular Weight331.35 g/mol
Exact Mass331.08
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H](S(=O)(=O)O)C1
InChIInChI=1S/C12H17N3O6S/c16-11(7-1-2-9(3-7)22(19,20)21)15-10(12(17)18)4-8-5-13-6-14-8/h5-7,9-10H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20,21)/t7-,9-,10-/m0/s1
InChIKeyHYLFQDVVLVBBHZ-HGNGGELXSA-N
XLogP-0.42
TPSA149.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
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3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentanecarbonyl)amino]propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 102094819
3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid (CID 158624728) is (2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H](S(=O)(=O)O)C1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is HYLFQDVVLVBBHZ-HGNGGELXSA-N. The full InChI is InChI=1S/C12H17N3O6S/c16-11(7-1-2-9(3-7)22(19,20)21)15-10(12(17)18)4-8-5-13-6-14-8/h5-7,9-10H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20,21)/t7-,9-,10-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 331.35 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 158624728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).