(2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid

C15H26N4O3S — CID 57024969

IUPAC(2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid
SMILESCCSCC(CC(C)C)NC(=O)n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C15H26N4O3S/c1-4-23-8-12(5-10(2)3)18-15(22)19-7-11(17-9-19)6-13(16)14(20)21/h7,9-10,12-13H,4-6,8,16H2,1-3H3,(H,18,22)(H,20,21)/t12?,13-/m0/s1
InChIKeyMHAIYIMTYJIXJT-ABLWVSNPSA-N
MW342.47 g/mol
LogP1.56
Rot. Bonds9

About (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid

(2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid (PubChem CID 57024969) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid
PubChem CID57024969
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name(2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid
SMILESCCSCC(CC(C)C)NC(=O)n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C15H26N4O3S/c1-4-23-8-12(5-10(2)3)18-15(22)19-7-11(17-9-19)6-13(16)14(20)21/h7,9-10,12-13H,4-6,8,16H2,1-3H3,(H,18,22)(H,20,21)/t12?,13-/m0/s1
InChIKeyMHAIYIMTYJIXJT-ABLWVSNPSA-N
XLogP1.56
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid (CID 57024969) is (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid is CCSCC(CC(C)C)NC(=O)n1cnc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid?
The InChIKey is MHAIYIMTYJIXJT-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-4-23-8-12(5-10(2)3)18-15(22)19-7-11(17-9-19)6-13(16)14(20)21/h7,9-10,12-13H,4-6,8,16H2,1-3H3,(H,18,22)(H,20,21)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid has a molecular weight of 342.47 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 57024969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).