(2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C13H20N4O3S — CID 104874838

IUPAC(2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC1(C)CN(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CCS1
InChIInChI=1S/C13H20N4O3S/c1-13(2)7-17(3-4-21-13)12(20)16-10(11(18)19)5-9-6-14-8-15-9/h6,8,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)/t10-/m0/s1
InChIKeyLLAJQFIKQWZWPL-JTQLQIEISA-N
MW312.40 g/mol
LogP0.94
Rot. Bonds4

About (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104874838) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104874838
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name(2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC1(C)CN(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CCS1
InChIInChI=1S/C13H20N4O3S/c1-13(2)7-17(3-4-21-13)12(20)16-10(11(18)19)5-9-6-14-8-15-9/h6,8,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)/t10-/m0/s1
InChIKeyLLAJQFIKQWZWPL-JTQLQIEISA-N
XLogP0.94
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-5-yl)-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188935
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
CID 61182505
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61189713
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62944009
3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 62968160
(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895317
(2R)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895160
2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61403850
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62063812
2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864278
(2S)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62122922
(2R)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104874838) is (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CC1(C)CN(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CCS1.
What is the InChIKey of (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is LLAJQFIKQWZWPL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-13(2)7-17(3-4-21-13)12(20)16-10(11(18)19)5-9-6-14-8-15-9/h6,8,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 312.40 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104874838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).