N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide

C13H27N3O3S2 — CID 138497832

IUPACN-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)CC(=O)NCCC(=O)NCCSSCCN
InChIInChI=1S/C13H27N3O3S2/c1-13(2,10-17)9-12(19)15-5-3-11(18)16-6-8-21-20-7-4-14/h17H,3-10,14H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyPQJNUSYAGNBISR-UHFFFAOYSA-N
MW337.51 g/mol
LogP0.36
Rot. Bonds12

About N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide

N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide (PubChem CID 138497832) has the molecular formula C13H27N3O3S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide
PubChem CID138497832
Molecular FormulaC13H27N3O3S2
Molecular Weight337.51 g/mol
Exact Mass337.15
IUPAC NameN-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)CC(=O)NCCC(=O)NCCSSCCN
InChIInChI=1S/C13H27N3O3S2/c1-13(2,10-17)9-12(19)15-5-3-11(18)16-6-8-21-20-7-4-14/h17H,3-10,14H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyPQJNUSYAGNBISR-UHFFFAOYSA-N
XLogP0.36
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide
CID 138497966
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
CID 90664806
N-[2-(2-aminoethyldisulfanyl)ethyl]-2-aminooxyacetamide
CID 87922080
N-(2-aminoethyl)-5-hydroxy-3,3-dimethylpentanamide
CID 57198564
N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide
CID 137383448
N-[3-(2-aminoethylamino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 119382533
[4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
CID 123855607
3-amino-3-methyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 64678840
N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
CID 162123460
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide (CID 138497832) is N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide is CC(C)(CO)CC(=O)NCCC(=O)NCCSSCCN.
What is the InChIKey of N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide?
The InChIKey is PQJNUSYAGNBISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S2/c1-13(2,10-17)9-12(19)15-5-3-11(18)16-6-8-21-20-7-4-14/h17H,3-10,14H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide?
N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide has a molecular weight of 337.51 g/mol, XLogP of 0.36, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 138497832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).