(2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid

C18H22N2O2S2 — CID 130300545

IUPAC(2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid
SMILESC[C@@H](C[C@@H](N)Cc1ccc(CSSc2ccccn2)cc1)C(=O)O
InChIInChI=1S/C18H22N2O2S2/c1-13(18(21)22)10-16(19)11-14-5-7-15(8-6-14)12-23-24-17-4-2-3-9-20-17/h2-9,13,16H,10-12,19H2,1H3,(H,21,22)/t13-,16+/m0/s1
InChIKeyPSQWSOZPHKTTMD-XJKSGUPXSA-N
MW362.52 g/mol
LogP4.00
Rot. Bonds9

About (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid

(2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid (PubChem CID 130300545) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid
PubChem CID130300545
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name(2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid
SMILESC[C@@H](C[C@@H](N)Cc1ccc(CSSc2ccccn2)cc1)C(=O)O
InChIInChI=1S/C18H22N2O2S2/c1-13(18(21)22)10-16(19)11-14-5-7-15(8-6-14)12-23-24-17-4-2-3-9-20-17/h2-9,13,16H,10-12,19H2,1H3,(H,21,22)/t13-,16+/m0/s1
InChIKeyPSQWSOZPHKTTMD-XJKSGUPXSA-N
XLogP4.00
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;hypochlorous acid
CID 122454136
4-[(pyridin-2-yldisulfanyl)methyl]aniline
CID 88860086
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
(4S)-4-amino-2-methyl-5-oxo-5-pyridin-2-ylpentanoic acid
CID 175055439
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate
CID 67941312
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
(2R)-6-amino-2-methyl-7-(4-phenylphenyl)heptanoic acid
CID 59318450
3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene
CID 158904952
2-methyl-4-nitroso-5-phenylpentanoic acid
CID 123427614
prop-2-enyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 59197617

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid?
The IUPAC name of (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid (CID 130300545) is (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid.
What is the SMILES notation for (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid?
The canonical SMILES for (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid is C[C@@H](C[C@@H](N)Cc1ccc(CSSc2ccccn2)cc1)C(=O)O.
What is the InChIKey of (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid?
The InChIKey is PSQWSOZPHKTTMD-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13(18(21)22)10-16(19)11-14-5-7-15(8-6-14)12-23-24-17-4-2-3-9-20-17/h2-9,13,16H,10-12,19H2,1H3,(H,21,22)/t13-,16+/m0/s1.
What are the key properties of (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid?
(2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid has a molecular weight of 362.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-2-methyl-5-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]pentanoic acid is sourced from PubChem (CID 130300545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).