2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide

C23H48N4O2S2 — CID 123584235

IUPAC2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide
SMILESCC(C)CCCCCCCCCCCCCCNC(=O)C(N)CSSCC(N)C(N)=O
InChIInChI=1S/C23H48N4O2S2/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-27-23(29)21(25)18-31-30-17-20(24)22(26)28/h19-21H,3-18,24-25H2,1-2H3,(H2,26,28)(H,27,29)
InChIKeyXLYFLMVQMMFNTI-UHFFFAOYSA-N
MW476.80 g/mol
LogP4.35
Rot. Bonds22

About 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide

2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide (PubChem CID 123584235) has the molecular formula C23H48N4O2S2 and a molecular weight of 476.80 g/mol. Its IUPAC name is 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide.

Molecular Properties

Compound Name2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide
PubChem CID123584235
Molecular FormulaC23H48N4O2S2
Molecular Weight476.80 g/mol
Exact Mass476.32
IUPAC Name2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide
SMILESCC(C)CCCCCCCCCCCCCCNC(=O)C(N)CSSCC(N)C(N)=O
InChIInChI=1S/C23H48N4O2S2/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-27-23(29)21(25)18-31-30-17-20(24)22(26)28/h19-21H,3-18,24-25H2,1-2H3,(H2,26,28)(H,27,29)
InChIKeyXLYFLMVQMMFNTI-UHFFFAOYSA-N
XLogP4.35
TPSA124.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.80
LogP ≤ 54.35
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

(2R)-2-amino-N-(7-methyloctyl)-4-methylsulfanylbutanamide
CID 104908132
2-amino-N-(5-methylhexyl)pentanamide
CID 81433782
(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 89495848
14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
CID 129089504
8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
CID 89495837
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
(2S)-2-amino-4-methyl-N-(4-methylpentyl)pentanamide
CID 61158361
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 129089614
2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
CID 107815236
(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide
CID 175615257

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide?
The IUPAC name of 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide (CID 123584235) is 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide.
What is the SMILES notation for 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide?
The canonical SMILES for 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide is CC(C)CCCCCCCCCCCCCCNC(=O)C(N)CSSCC(N)C(N)=O.
What is the InChIKey of 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide?
The InChIKey is XLYFLMVQMMFNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N4O2S2/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-27-23(29)21(25)18-31-30-17-20(24)22(26)28/h19-21H,3-18,24-25H2,1-2H3,(H2,26,28)(H,27,29).
What are the key properties of 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide?
2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide has a molecular weight of 476.80 g/mol, XLogP of 4.35, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide is sourced from PubChem (CID 123584235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).