(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid

C11H19N3O2S — CID 106443352

IUPAC(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCCCn1ccnc1)[C@@H](N)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-11(2,9(12)10(15)16)17-7-3-5-14-6-4-13-8-14/h4,6,8-9H,3,5,7,12H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyBSVXRCLMYSMIAL-VIFPVBQESA-N
MW257.36 g/mol
LogP1.20
Rot. Bonds7

About (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid

(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid (PubChem CID 106443352) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
PubChem CID106443352
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCCCn1ccnc1)[C@@H](N)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-11(2,9(12)10(15)16)17-7-3-5-14-6-4-13-8-14/h4,6,8-9H,3,5,7,12H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyBSVXRCLMYSMIAL-VIFPVBQESA-N
XLogP1.20
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
CID 106442549
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
CID 61493042
carbonic acid;1-dodecylimidazole
CID 175596781
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
acetic acid;1-decylimidazole
CID 175546754
4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
CID 121289390
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766
5-imidazol-1-yl-2-(methylamino)pentanoic acid
CID 174175752
2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870433
2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide
CID 100708912
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
8-imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid (CID 106443352) is (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid is CC(C)(SCCCn1ccnc1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid?
The InChIKey is BSVXRCLMYSMIAL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-11(2,9(12)10(15)16)17-7-3-5-14-6-4-13-8-14/h4,6,8-9H,3,5,7,12H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid?
(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid has a molecular weight of 257.36 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 106443352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).