2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide

C15H28N2O3S2 — CID 155415650

IUPAC2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide
SMILESCCCCC(NC(=O)C(N)CSSCC(C)C(C)=O)C(C)=O
InChIInChI=1S/C15H28N2O3S2/c1-5-6-7-14(12(4)19)17-15(20)13(16)9-22-21-8-10(2)11(3)18/h10,13-14H,5-9,16H2,1-4H3,(H,17,20)
InChIKeyXPSYJANVSFDCKA-UHFFFAOYSA-N
MW348.53 g/mol
LogP2.18
Rot. Bonds12

About 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide

2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide (PubChem CID 155415650) has the molecular formula C15H28N2O3S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide.

Molecular Properties

Compound Name2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide
PubChem CID155415650
Molecular FormulaC15H28N2O3S2
Molecular Weight348.53 g/mol
Exact Mass348.15
IUPAC Name2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide
SMILESCCCCC(NC(=O)C(N)CSSCC(C)C(C)=O)C(C)=O
InChIInChI=1S/C15H28N2O3S2/c1-5-6-7-14(12(4)19)17-15(20)13(16)9-22-21-8-10(2)11(3)18/h10,13-14H,5-9,16H2,1-4H3,(H,17,20)
InChIKeyXPSYJANVSFDCKA-UHFFFAOYSA-N
XLogP2.18
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
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)-2,6-diamino-N-[(3R)-7-amino-2-oxoheptan-3-yl]hexanamide
CID 178156190
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
2-oxoheptan-3-ylcarbamic acid
CID 87957715
3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid
CID 174221297
(2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide
CID 148549445
(2R)-2-amino-3-methyl-N-[(3S)-2-oxohexan-3-yl]butanamide
CID 59277979
2-methyl-N-propan-2-ylhexanamide
CID 19752015
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
CID 59033718
2-amino-N-[1-oxo-1-(propan-2-ylamino)heptan-2-yl]heptanamide
CID 58871564
6-hydroxy-N-(2-oxooctan-3-yl)-2-(propan-2-ylamino)hexanamide
CID 166138006
methyl N-[(3R)-2-oxoheptan-3-yl]carbamate
CID 58257437
(2S)-2-amino-N-hexan-2-ylbutanamide
CID 79023466

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide?
The IUPAC name of 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide (CID 155415650) is 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide.
What is the SMILES notation for 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide?
The canonical SMILES for 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide is CCCCC(NC(=O)C(N)CSSCC(C)C(C)=O)C(C)=O.
What is the InChIKey of 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide?
The InChIKey is XPSYJANVSFDCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S2/c1-5-6-7-14(12(4)19)17-15(20)13(16)9-22-21-8-10(2)11(3)18/h10,13-14H,5-9,16H2,1-4H3,(H,17,20).
What are the key properties of 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide?
2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide has a molecular weight of 348.53 g/mol, XLogP of 2.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide is sourced from PubChem (CID 155415650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).