(2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide

C18H32N2O4S — CID 18666795

IUPAC(2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide
SMILESCSCCC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C18H32N2O4S/c1-11(2)9-14(17(23)16(22)7-8-25-6)20-18(24)15(10-12(3)4)19-13(5)21/h11-12,14-15H,7-10H2,1-6H3,(H,19,21)(H,20,24)/t14-,15-/m0/s1
InChIKeyIIMACDNFMNBKCN-GJZGRUSLSA-N
MW372.53 g/mol
LogP1.96
Rot. Bonds12

About (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide

(2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide (PubChem CID 18666795) has the molecular formula C18H32N2O4S and a molecular weight of 372.53 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide
PubChem CID18666795
Molecular FormulaC18H32N2O4S
Molecular Weight372.53 g/mol
Exact Mass372.21
IUPAC Name(2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide
SMILESCSCCC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C18H32N2O4S/c1-11(2)9-14(17(23)16(22)7-8-25-6)20-18(24)15(10-12(3)4)19-13(5)21/h11-12,14-15H,7-10H2,1-6H3,(H,19,21)(H,20,24)/t14-,15-/m0/s1
InChIKeyIIMACDNFMNBKCN-GJZGRUSLSA-N
XLogP1.96
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide (CID 18666795) is (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide is CSCCC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide?
The InChIKey is IIMACDNFMNBKCN-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H32N2O4S/c1-11(2)9-14(17(23)16(22)7-8-25-6)20-18(24)15(10-12(3)4)19-13(5)21/h11-12,14-15H,7-10H2,1-6H3,(H,19,21)(H,20,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide?
(2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide has a molecular weight of 372.53 g/mol, XLogP of 1.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methyl-N-[(4S)-2-methyl-8-methylsulfanyl-5,6-dioxooctan-4-yl]pentanamide is sourced from PubChem (CID 18666795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).