3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid

C17H25NO3S — CID 18343367

IUPAC3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid
SMILESCCC1(CC)c2cc(O)ccc2C[C@H](SCCC(=O)O)[C@H]1N
InChIInChI=1S/C17H25NO3S/c1-3-17(4-2)13-10-12(19)6-5-11(13)9-14(16(17)18)22-8-7-15(20)21/h5-6,10,14,16,19H,3-4,7-9,18H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyHVHOMWYQHFZLQS-GOEBONIOSA-N
MW323.46 g/mol
LogP2.91
Rot. Bonds6

About 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid

3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid (PubChem CID 18343367) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid
PubChem CID18343367
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid
SMILESCCC1(CC)c2cc(O)ccc2C[C@H](SCCC(=O)O)[C@H]1N
InChIInChI=1S/C17H25NO3S/c1-3-17(4-2)13-10-12(19)6-5-11(13)9-14(16(17)18)22-8-7-15(20)21/h5-6,10,14,16,19H,3-4,7-9,18H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyHVHOMWYQHFZLQS-GOEBONIOSA-N
XLogP2.91
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid (CID 18343367) is 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid is CCC1(CC)c2cc(O)ccc2C[C@H](SCCC(=O)O)[C@H]1N.
What is the InChIKey of 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid?
The InChIKey is HVHOMWYQHFZLQS-GOEBONIOSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-17(4-2)13-10-12(19)6-5-11(13)9-14(16(17)18)22-8-7-15(20)21/h5-6,10,14,16,19H,3-4,7-9,18H2,1-2H3,(H,20,21)/t14-,16+/m0/s1.
What are the key properties of 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid?
3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid has a molecular weight of 323.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 18343367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).