4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid

C21H30N2O7S2 — CID 10505106

IUPAC4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N2O7S2/c1-4-31-21(32-5-2)15-8-6-10-22(15)20(26)14-12-17(29-3)18(13-16(14)23(27)28)30-11-7-9-19(24)25/h12-13,15,21H,4-11H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyOYYYDGMQNXBYMP-HNNXBMFYSA-N
MW486.61 g/mol
LogP4.28
Rot. Bonds13

About 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid

4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid (PubChem CID 10505106) has the molecular formula C21H30N2O7S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
PubChem CID10505106
Molecular FormulaC21H30N2O7S2
Molecular Weight486.61 g/mol
Exact Mass486.15
IUPAC Name4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N2O7S2/c1-4-31-21(32-5-2)15-8-6-10-22(15)20(26)14-12-17(29-3)18(13-16(14)23(27)28)30-11-7-9-19(24)25/h12-13,15,21H,4-11H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyOYYYDGMQNXBYMP-HNNXBMFYSA-N
XLogP4.28
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
CID 102244894
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate
CID 11982459
(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 46934360
[(6aS,8R)-3-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butoxy]-2-methoxy-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] acetate
CID 18714162
[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone
CID 45258524
methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate
CID 101111489
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
The IUPAC name of 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid (CID 10505106) is 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
The InChIKey is OYYYDGMQNXBYMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N2O7S2/c1-4-31-21(32-5-2)15-8-6-10-22(15)20(26)14-12-17(29-3)18(13-16(14)23(27)28)30-11-7-9-19(24)25/h12-13,15,21H,4-11H2,1-3H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid?
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid has a molecular weight of 486.61 g/mol, XLogP of 4.28, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid is sourced from PubChem (CID 10505106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).