(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid

C12H18N4O3S — CID 61197411

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
SMILESCN(C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C1CCSC1
InChIInChI=1S/C12H18N4O3S/c1-16(9-2-3-20-6-9)12(19)15-10(11(17)18)4-8-5-13-7-14-8/h5,7,9-10H,2-4,6H2,1H3,(H,13,14)(H,15,19)(H,17,18)/t9?,10-/m0/s1
InChIKeyLVBHZSBWDDJJNR-AXDSSHIGSA-N
MW298.37 g/mol
LogP0.55
Rot. Bonds5

About (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid (PubChem CID 61197411) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
PubChem CID61197411
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
SMILESCN(C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C1CCSC1
InChIInChI=1S/C12H18N4O3S/c1-16(9-2-3-20-6-9)12(19)15-10(11(17)18)4-8-5-13-7-14-8/h5,7,9-10H,2-4,6H2,1H3,(H,13,14)(H,15,19)(H,17,18)/t9?,10-/m0/s1
InChIKeyLVBHZSBWDDJJNR-AXDSSHIGSA-N
XLogP0.55
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[cyclopropyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61196004
2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104873581
2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid
CID 61197223
(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895085
3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 112735091
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
CID 104895210
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61435830
5-amino-2-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 61198358
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104869330
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
CID 61198534
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid (CID 61197411) is (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid is CN(C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C1CCSC1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid?
The InChIKey is LVBHZSBWDDJJNR-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-16(9-2-3-20-6-9)12(19)15-10(11(17)18)4-8-5-13-7-14-8/h5,7,9-10H,2-4,6H2,1H3,(H,13,14)(H,15,19)(H,17,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid has a molecular weight of 298.37 g/mol, XLogP of 0.55, 5 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-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 61197411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).