(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid

C18H24F2N2O12S2 — CID 11215139

IUPAC(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1c(F)cc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIInChI=1S/C18H24F2N2O12S2/c1-35(28,29)32-7-5-22(6-8-33-36(2,30)31)16-12(19)9-11(10-13(16)20)34-18(27)21-14(17(25)26)3-4-15(23)24/h9-10,14H,3-8H2,1-2H3,(H,21,27)(H,23,24)(H,25,26)/t14-/m0/s1
InChIKeyDMSBPDYZGAGQLT-AWEZNQCLSA-N
MW562.52 g/mol
LogP0.13
Rot. Bonds15

About (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid

(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid (PubChem CID 11215139) has the molecular formula C18H24F2N2O12S2 and a molecular weight of 562.52 g/mol. Its IUPAC name is (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid
PubChem CID11215139
Molecular FormulaC18H24F2N2O12S2
Molecular Weight562.52 g/mol
Exact Mass562.07
IUPAC Name(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1c(F)cc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIInChI=1S/C18H24F2N2O12S2/c1-35(28,29)32-7-5-22(6-8-33-36(2,30)31)16-12(19)9-11(10-13(16)20)34-18(27)21-14(17(25)26)3-4-15(23)24/h9-10,14H,3-8H2,1-2H3,(H,21,27)(H,23,24)(H,25,26)/t14-/m0/s1
InChIKeyDMSBPDYZGAGQLT-AWEZNQCLSA-N
XLogP0.13
TPSA202.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 10671916
2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 20812618
(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid
CID 11180108
(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
CID 70224531
(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 59325911
ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate
CID 158542670
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
CID 10740845
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid
CID 11430711
2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
CID 89081544
2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 137374760
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239
2-(chloromethoxycarbonylamino)pentanedioic acid
CID 150490769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid (CID 11215139) is (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid is CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1c(F)cc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid?
The InChIKey is DMSBPDYZGAGQLT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24F2N2O12S2/c1-35(28,29)32-7-5-22(6-8-33-36(2,30)31)16-12(19)9-11(10-13(16)20)34-18(27)21-14(17(25)26)3-4-15(23)24/h9-10,14H,3-8H2,1-2H3,(H,21,27)(H,23,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid has a molecular weight of 562.52 g/mol, XLogP of 0.13, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 11215139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).