2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide

C18H22N2O2S — CID 145138106

IUPAC2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide
SMILESCC(C)CC(N)C(=O)NSc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13(2)12-17(19)18(21)20-23-16-10-8-15(9-11-16)22-14-6-4-3-5-7-14/h3-11,13,17H,12,19H2,1-2H3,(H,20,21)
InChIKeyDTFCSXCMJDYYDJ-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.98
Rot. Bonds7

About 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide

2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide (PubChem CID 145138106) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide
PubChem CID145138106
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide
SMILESCC(C)CC(N)C(=O)NSc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13(2)12-17(19)18(21)20-23-16-10-8-15(9-11-16)22-14-6-4-3-5-7-14/h3-11,13,17H,12,19H2,1-2H3,(H,20,21)
InChIKeyDTFCSXCMJDYYDJ-UHFFFAOYSA-N
XLogP3.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(carbamoylamino)-4-methyl-N-(4-phenoxyphenyl)pentanamide
CID 7824756
(2S)-2-amino-4-methyl-N-(6-phenoxy-3-pyridinyl)pentanamide
CID 119849184
2-amino-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 54881057
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
2-amino-4-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 24703772
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one
CID 59660716
(2S)-2-amino-4-methyl-N-[(4-phenylmethoxyphenyl)methyl]pentanamide;hydrochloride
CID 119712185
(2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide
CID 158890382

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide?
The IUPAC name of 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide (CID 145138106) is 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide.
What is the SMILES notation for 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide?
The canonical SMILES for 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide is CC(C)CC(N)C(=O)NSc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide?
The InChIKey is DTFCSXCMJDYYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13(2)12-17(19)18(21)20-23-16-10-8-15(9-11-16)22-14-6-4-3-5-7-14/h3-11,13,17H,12,19H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide?
2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide has a molecular weight of 330.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide is sourced from PubChem (CID 145138106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).