2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid

C20H21N3O4S — CID 54582927

IUPAC2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid
SMILESCc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17N3S.C4H4O4/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13;5-3(6)1-2-4(7)8/h2-8,15H,9-10,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m1./s1
InChIKeyGXBAVPWCNHSDRH-WMQZXYHMSA-N
MW399.47 g/mol
LogP3.16
Rot. Bonds7

About 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid

2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid (PubChem CID 54582927) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid
PubChem CID54582927
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid
SMILESCc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17N3S.C4H4O4/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13;5-3(6)1-2-4(7)8/h2-8,15H,9-10,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m1./s1
InChIKeyGXBAVPWCNHSDRH-WMQZXYHMSA-N
XLogP3.16
TPSA137.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid?
The IUPAC name of 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid (CID 54582927) is 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid?
The canonical SMILES for 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid is Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid?
The InChIKey is GXBAVPWCNHSDRH-WMQZXYHMSA-N. The full InChI is InChI=1S/C16H17N3S.C4H4O4/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13;5-3(6)1-2-4(7)8/h2-8,15H,9-10,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m1./s1.
What are the key properties of 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid?
2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid has a molecular weight of 399.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid is sourced from PubChem (CID 54582927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).