(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide

C15H23N3O3S — CID 71459519

IUPAC(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide
SMILESCSCC[C@H](NC(=O)NCCCc1ccccc1)C(=O)NO
InChIInChI=1S/C15H23N3O3S/c1-22-11-9-13(14(19)18-21)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,21H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyIZGAXQJRVCSBKK-ZDUSSCGKSA-N
MW325.43 g/mol
LogP1.55
Rot. Bonds9

About (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide

(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide (PubChem CID 71459519) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide
PubChem CID71459519
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide
SMILESCSCC[C@H](NC(=O)NCCCc1ccccc1)C(=O)NO
InChIInChI=1S/C15H23N3O3S/c1-22-11-9-13(14(19)18-21)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,21H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyIZGAXQJRVCSBKK-ZDUSSCGKSA-N
XLogP1.55
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(methylamino)-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrochloride
CID 158413388
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride
CID 70511677
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
4-ethyl-N-[4-methylsulfanyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2973766
2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108883764
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide?
The IUPAC name of (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide (CID 71459519) is (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide.
What is the SMILES notation for (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide?
The canonical SMILES for (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide is CSCC[C@H](NC(=O)NCCCc1ccccc1)C(=O)NO.
What is the InChIKey of (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide?
The InChIKey is IZGAXQJRVCSBKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-22-11-9-13(14(19)18-21)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,21H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide?
(2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide has a molecular weight of 325.43 g/mol, XLogP of 1.55, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-4-methylsulfanyl-2-(3-phenylpropylcarbamoylamino)butanamide is sourced from PubChem (CID 71459519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).