9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid

C17H31NO6S — CID 54351380

IUPAC9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid
SMILESCOC(=O)CC(CCCCCCCSC[C@H](N)CC(=O)OC)C(=O)O
InChIInChI=1S/C17H31NO6S/c1-23-15(19)10-13(17(21)22)8-6-4-3-5-7-9-25-12-14(18)11-16(20)24-2/h13-14H,3-12,18H2,1-2H3,(H,21,22)/t13?,14-/m1/s1
InChIKeyUGAGIADCZRHRIR-ARLHGKGLSA-N
MW377.50 g/mol
LogP2.21
Rot. Bonds15

About 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid

9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid (PubChem CID 54351380) has the molecular formula C17H31NO6S and a molecular weight of 377.50 g/mol. Its IUPAC name is 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid.

Molecular Properties

Compound Name9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid
PubChem CID54351380
Molecular FormulaC17H31NO6S
Molecular Weight377.50 g/mol
Exact Mass377.19
IUPAC Name9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid
SMILESCOC(=O)CC(CCCCCCCSC[C@H](N)CC(=O)OC)C(=O)O
InChIInChI=1S/C17H31NO6S/c1-23-15(19)10-13(17(21)22)8-6-4-3-5-7-9-25-12-14(18)11-16(20)24-2/h13-14H,3-12,18H2,1-2H3,(H,21,22)/t13?,14-/m1/s1
InChIKeyUGAGIADCZRHRIR-ARLHGKGLSA-N
XLogP2.21
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid with MolForge

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Related Compounds

methyl (3S)-3-aminotetradecanoate
CID 162514819
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 138040133
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
(2S)-2-amino-7-methoxy-7-oxoheptanoic acid
CID 10679200
methyl 2-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
dimethyl 3,7-diamino-5-oxononanedioate
CID 57305042
2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
CID 44568199
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid?
The IUPAC name of 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid (CID 54351380) is 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid.
What is the SMILES notation for 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid?
The canonical SMILES for 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid is COC(=O)CC(CCCCCCCSC[C@H](N)CC(=O)OC)C(=O)O.
What is the InChIKey of 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid?
The InChIKey is UGAGIADCZRHRIR-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H31NO6S/c1-23-15(19)10-13(17(21)22)8-6-4-3-5-7-9-25-12-14(18)11-16(20)24-2/h13-14H,3-12,18H2,1-2H3,(H,21,22)/t13?,14-/m1/s1.
What are the key properties of 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid?
9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid has a molecular weight of 377.50 g/mol, XLogP of 2.21, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid is sourced from PubChem (CID 54351380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).