6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid

C16H21NO5S — CID 87797194

IUPAC6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
SMILESCN(CCCCC(C(=O)O)C(=O)S)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5S/c1-17(10-6-5-9-13(14(18)19)15(20)23)16(21)22-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,18,19)(H,20,23)
InChIKeyJIKPRSPZYSZORO-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.58
Rot. Bonds9

About 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid

6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid (PubChem CID 87797194) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid.

Molecular Properties

Compound Name6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
PubChem CID87797194
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
SMILESCN(CCCCC(C(=O)O)C(=O)S)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5S/c1-17(10-6-5-9-13(14(18)19)15(20)23)16(21)22-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,18,19)(H,20,23)
InChIKeyJIKPRSPZYSZORO-UHFFFAOYSA-N
XLogP2.58
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
[1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid
CID 54461463

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid?
The IUPAC name of 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid (CID 87797194) is 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid.
What is the SMILES notation for 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid?
The canonical SMILES for 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid is CN(CCCCC(C(=O)O)C(=O)S)C(=O)OCc1ccccc1.
What is the InChIKey of 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid?
The InChIKey is JIKPRSPZYSZORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-17(10-6-5-9-13(14(18)19)15(20)23)16(21)22-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,18,19)(H,20,23).
What are the key properties of 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid?
6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid has a molecular weight of 339.41 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid is sourced from PubChem (CID 87797194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).