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

C11H19N3O2S — CID 106443279

IUPAC(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCCn1ccnc1CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-4-14-6-5-13-8(14)7-17-11(2,3)9(12)10(15)16/h5-6,9H,4,7,12H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyQPLAQXNUAKCHPD-VIFPVBQESA-N
MW257.36 g/mol
LogP1.33
Rot. Bonds6

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

(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443279) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443279
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCCn1ccnc1CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-4-14-6-5-13-8(14)7-17-11(2,3)9(12)10(15)16/h5-6,9H,4,7,12H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyQPLAQXNUAKCHPD-VIFPVBQESA-N
XLogP1.33
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid
CID 62738079
(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid
CID 106443914
3-(1-ethylimidazol-2-yl)-2-hydroxypropanoic acid
CID 79744530
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
CID 106443025
(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443261
(2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443345
(2R)-1-(1-ethylimidazol-2-yl)propan-2-amine
CID 92763393
2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443483
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid (CID 106443279) is (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid is CCn1ccnc1CSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is QPLAQXNUAKCHPD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-14-6-5-13-8(14)7-17-11(2,3)9(12)10(15)16/h5-6,9H,4,7,12H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 257.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).