N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide

C18H28N2O4S — CID 121366514

IUPACN-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide
SMILESCC(C)(S)C(NC(=O)CCCc1ccccc1)C(=O)NCC(O)CO
InChIInChI=1S/C18H28N2O4S/c1-18(2,25)16(17(24)19-11-14(22)12-21)20-15(23)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14,16,21-22,25H,6,9-12H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyZTXBAENWVMBYHH-UHFFFAOYSA-N
MW368.50 g/mol
LogP0.67
Rot. Bonds10

About N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide

N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide (PubChem CID 121366514) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide
PubChem CID121366514
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC NameN-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide
SMILESCC(C)(S)C(NC(=O)CCCc1ccccc1)C(=O)NCC(O)CO
InChIInChI=1S/C18H28N2O4S/c1-18(2,25)16(17(24)19-11-14(22)12-21)20-15(23)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14,16,21-22,25H,6,9-12H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyZTXBAENWVMBYHH-UHFFFAOYSA-N
XLogP0.67
TPSA98.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide
CID 121366566
N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076
N-(3-hydroxy-2-methylpropyl)-4-phenylbutanamide
CID 65037096
N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 91417454
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81370076
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide
CID 107156998
2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid
CID 65261163
N-[(1R)-2-hydroxy-1-phenylethyl]-5-phenylpentanamide
CID 59924200
N-(2,3-dihydroxypropyl)-2-phenylmethoxyacetamide
CID 66177316

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide (CID 121366514) is N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide is CC(C)(S)C(NC(=O)CCCc1ccccc1)C(=O)NCC(O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide?
The InChIKey is ZTXBAENWVMBYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-18(2,25)16(17(24)19-11-14(22)12-21)20-15(23)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14,16,21-22,25H,6,9-12H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide?
N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide has a molecular weight of 368.50 g/mol, XLogP of 0.67, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide is sourced from PubChem (CID 121366514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).