3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid

C11H18N4O4S — CID 146474261

IUPAC3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)NC1CCC(S(=O)(=O)O)C1
InChIInChI=1S/C11H18N4O4S/c12-10(4-8-5-13-6-14-8)11(16)15-7-1-2-9(3-7)20(17,18)19/h5-7,9-10H,1-4,12H2,(H,13,14)(H,15,16)(H,17,18,19)/t7?,9?,10-/m0/s1
InChIKeyCHNZPNMOEQEXBT-GDRRJGKNSA-N
MW302.36 g/mol
LogP-0.80
Rot. Bonds5

About 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid

3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid (PubChem CID 146474261) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid
PubChem CID146474261
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)NC1CCC(S(=O)(=O)O)C1
InChIInChI=1S/C11H18N4O4S/c12-10(4-8-5-13-6-14-8)11(16)15-7-1-2-9(3-7)20(17,18)19/h5-7,9-10H,1-4,12H2,(H,13,14)(H,15,16)(H,17,18,19)/t7?,9?,10-/m0/s1
InChIKeyCHNZPNMOEQEXBT-GDRRJGKNSA-N
XLogP-0.80
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.80
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

(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 158624728
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
2-[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549463
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495992
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 175857260
(2S)-N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 91975220
cyclopropylmethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61150588
cyclopropylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61151381
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid (CID 146474261) is 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid is N[C@@H](Cc1cnc[nH]1)C(=O)NC1CCC(S(=O)(=O)O)C1.
What is the InChIKey of 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid?
The InChIKey is CHNZPNMOEQEXBT-GDRRJGKNSA-N. The full InChI is InChI=1S/C11H18N4O4S/c12-10(4-8-5-13-6-14-8)11(16)15-7-1-2-9(3-7)20(17,18)19/h5-7,9-10H,1-4,12H2,(H,13,14)(H,15,16)(H,17,18,19)/t7?,9?,10-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid?
3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid has a molecular weight of 302.36 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentane-1-sulfonic acid is sourced from PubChem (CID 146474261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).