4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid

C19H19ClN2O5S — CID 159742049

IUPAC4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid
SMILESN#Cc1ccc(S[C@H](C[C@H](N)CO)c2ccccc2)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H17ClN2OS.C2H2O4/c18-15-8-12(10-19)6-7-16(15)22-17(9-14(20)11-21)13-4-2-1-3-5-13;3-1(4)2(5)6/h1-8,14,17,21H,9,11,20H2;(H,3,4)(H,5,6)/t14-,17+;/m0./s1
InChIKeyNCORPPOAJKEBNJ-SQQLFYIASA-N
MW422.89 g/mol
LogP2.91
Rot. Bonds6

About 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid

4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid (PubChem CID 159742049) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid.

Molecular Properties

Compound Name4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid
PubChem CID159742049
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid
SMILESN#Cc1ccc(S[C@H](C[C@H](N)CO)c2ccccc2)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H17ClN2OS.C2H2O4/c18-15-8-12(10-19)6-7-16(15)22-17(9-14(20)11-21)13-4-2-1-3-5-13;3-1(4)2(5)6/h1-8,14,17,21H,9,11,20H2;(H,3,4)(H,5,6)/t14-,17+;/m0./s1
InChIKeyNCORPPOAJKEBNJ-SQQLFYIASA-N
XLogP2.91
TPSA144.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid?
The IUPAC name of 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid (CID 159742049) is 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid.
What is the SMILES notation for 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid?
The canonical SMILES for 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid is N#Cc1ccc(S[C@H](C[C@H](N)CO)c2ccccc2)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid?
The InChIKey is NCORPPOAJKEBNJ-SQQLFYIASA-N. The full InChI is InChI=1S/C17H17ClN2OS.C2H2O4/c18-15-8-12(10-19)6-7-16(15)22-17(9-14(20)11-21)13-4-2-1-3-5-13;3-1(4)2(5)6/h1-8,14,17,21H,9,11,20H2;(H,3,4)(H,5,6)/t14-,17+;/m0./s1.
What are the key properties of 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid?
4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid has a molecular weight of 422.89 g/mol, XLogP of 2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-3-chlorobenzonitrile;oxalic acid is sourced from PubChem (CID 159742049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).