(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid

C18H24N2O4S — CID 67941210

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid
SMILESCSCC[C@H](N)C(=O)O.C[C@H](Nc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C13H13NO2.C5H11NO2S/c1-9(13(15)16)14-12-7-6-10-4-2-3-5-11(10)8-12;1-9-3-2-4(6)5(7)8/h2-9,14H,1H3,(H,15,16);4H,2-3,6H2,1H3,(H,7,8)/t9-;4-/m00/s1
InChIKeyUBVUYJULOOMOOU-AGAVTAENSA-N
MW364.47 g/mol
LogP2.88
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid

(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid (PubChem CID 67941210) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid
PubChem CID67941210
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid
SMILESCSCC[C@H](N)C(=O)O.C[C@H](Nc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C13H13NO2.C5H11NO2S/c1-9(13(15)16)14-12-7-6-10-4-2-3-5-11(10)8-12;1-9-3-2-4(6)5(7)8/h2-9,14H,1H3,(H,15,16);4H,2-3,6H2,1H3,(H,7,8)/t9-;4-/m00/s1
InChIKeyUBVUYJULOOMOOU-AGAVTAENSA-N
XLogP2.88
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid (CID 67941210) is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid is CSCC[C@H](N)C(=O)O.C[C@H](Nc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid?
The InChIKey is UBVUYJULOOMOOU-AGAVTAENSA-N. The full InChI is InChI=1S/C13H13NO2.C5H11NO2S/c1-9(13(15)16)14-12-7-6-10-4-2-3-5-11(10)8-12;1-9-3-2-4(6)5(7)8/h2-9,14H,1H3,(H,15,16);4H,2-3,6H2,1H3,(H,7,8)/t9-;4-/m00/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid?
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid has a molecular weight of 364.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(naphthalen-2-ylamino)propanoic acid is sourced from PubChem (CID 67941210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).