2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid

C9H15N3O2S — CID 62738079

IUPAC2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid
SMILESCCn1ccnc1CSCC(N)C(=O)O
InChIInChI=1S/C9H15N3O2S/c1-2-12-4-3-11-8(12)6-15-5-7(10)9(13)14/h3-4,7H,2,5-6,10H2,1H3,(H,13,14)
InChIKeyHPAYJBSBGDPGIH-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.55
Rot. Bonds6

About 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid

2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid (PubChem CID 62738079) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid
PubChem CID62738079
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid
SMILESCCn1ccnc1CSCC(N)C(=O)O
InChIInChI=1S/C9H15N3O2S/c1-2-12-4-3-11-8(12)6-15-5-7(10)9(13)14/h3-4,7H,2,5-6,10H2,1H3,(H,13,14)
InChIKeyHPAYJBSBGDPGIH-UHFFFAOYSA-N
XLogP0.55
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443279
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
CID 107773596
3-(1-ethylimidazol-2-yl)-2-hydroxypropanoic acid
CID 79744530
2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid
CID 60929872
2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443483
1-(1-ethylimidazol-2-yl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 79760461
(2R)-1-(1-ethylimidazol-2-yl)propan-2-amine
CID 92763393
1-ethyl-2-(iodomethyl)imidazole
CID 64786618
4-amino-1-(1-ethylimidazol-2-yl)-4-phenylbutan-2-one
CID 116552958
2-[(1-ethylimidazol-2-yl)methylamino]pentanoic acid
CID 62735689
4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid
CID 81009407
1-(1-ethylimidazol-2-yl)-3,4-dimethylpentan-2-one
CID 115783502

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid (CID 62738079) is 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid is CCn1ccnc1CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is HPAYJBSBGDPGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-2-12-4-3-11-8(12)6-15-5-7(10)9(13)14/h3-4,7H,2,5-6,10H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid?
2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 229.31 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 62738079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).