N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide

C16H23N3O4S — CID 146125457

IUPACN'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide
SMILESCC(C)C(O)CNC(=O)C(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C16H23N3O4S/c1-10(2)12(20)9-18-15(22)16(23)19-11-5-3-4-6-13(11)24-8-7-14(17)21/h3-6,10,12,20H,7-9H2,1-2H3,(H2,17,21)(H,18,22)(H,19,23)
InChIKeyXSIBSJMNMFWSGN-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.73
Rot. Bonds8

About N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide

N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide (PubChem CID 146125457) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide
PubChem CID146125457
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide
SMILESCC(C)C(O)CNC(=O)C(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C16H23N3O4S/c1-10(2)12(20)9-18-15(22)16(23)19-11-5-3-4-6-13(11)24-8-7-14(17)21/h3-6,10,12,20H,7-9H2,1-2H3,(H2,17,21)(H,18,22)(H,19,23)
InChIKeyXSIBSJMNMFWSGN-UHFFFAOYSA-N
XLogP0.73
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
CID 120500378
4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
CID 119317704
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773448
4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
CID 122079330
N-[1-[2-(3-amino-3-oxopropyl)sulfanylanilino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 155947053
3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide
CID 56586769
3-[2-[[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamoylamino]phenyl]sulfanylpropanamide
CID 56557162
3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide
CID 56557188
1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102324
3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide
CID 56587087
(2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide
CID 120630815
(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
CID 124568958

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide?
The IUPAC name of N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide (CID 146125457) is N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide.
What is the SMILES notation for N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide?
The canonical SMILES for N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide is CC(C)C(O)CNC(=O)C(=O)Nc1ccccc1SCCC(N)=O.
What is the InChIKey of N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide?
The InChIKey is XSIBSJMNMFWSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-10(2)12(20)9-18-15(22)16(23)19-11-5-3-4-6-13(11)24-8-7-14(17)21/h3-6,10,12,20H,7-9H2,1-2H3,(H2,17,21)(H,18,22)(H,19,23).
What are the key properties of N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide?
N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide has a molecular weight of 353.44 g/mol, XLogP of 0.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide is sourced from PubChem (CID 146125457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).