(2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide

C15H30N2O3S — CID 58709671

IUPAC(2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(C)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)C
InChIInChI=1S/C15H30N2O3S/c1-14(2,3)12(19)13(20)17-8-7-11(18)16-9-10-21-15(4,5)6/h12,19H,7-10H2,1-6H3,(H,16,18)(H,17,20)/t12-/m1/s1
InChIKeyDKPMUVXTGCEQOU-GFCCVEGCSA-N
MW318.48 g/mol
LogP1.55
Rot. Bonds7

About (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide

(2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide (PubChem CID 58709671) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide
PubChem CID58709671
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name(2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(C)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)C
InChIInChI=1S/C15H30N2O3S/c1-14(2,3)12(19)13(20)17-8-7-11(18)16-9-10-21-15(4,5)6/h12,19H,7-10H2,1-6H3,(H,16,18)(H,17,20)/t12-/m1/s1
InChIKeyDKPMUVXTGCEQOU-GFCCVEGCSA-N
XLogP1.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
CID 90316958
potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate
CID 144639306
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
CID 177478478
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] 2-chloroethanethioate
CID 11314233
(2R)-2-hydroxy-N-[3-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-(3-oxobutanoylamino)butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-3,3-dimethyl-4-(3-oxobutanoylamino)butanamide
CID 53344045
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
CID 146597968
4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide
CID 109380170
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
(2S)-N-(2-tert-butylsulfanylethyl)-2-ethoxypropanamide
CID 95174714
ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
CID 144975351
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide (CID 58709671) is (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide is CC(C)(C)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)C.
What is the InChIKey of (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide?
The InChIKey is DKPMUVXTGCEQOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-14(2,3)12(19)13(20)17-8-7-11(18)16-9-10-21-15(4,5)6/h12,19H,7-10H2,1-6H3,(H,16,18)(H,17,20)/t12-/m1/s1.
What are the key properties of (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide?
(2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide has a molecular weight of 318.48 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 58709671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).