ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate

C26H42N2O11S2 — CID 88510150

IUPACditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H42N2O11S2/c1-25(2,3)38-22(29)14-13-21(24(31)39-26(4,5)6)27-23(30)19-9-11-20(12-10-19)28(15-17-36-40(7,32)33)16-18-37-41(8,34)35/h9-12,21H,13-18H2,1-8H3,(H,27,30)/t21-/m0/s1
InChIKeyVZXSYQRZLSFIBC-NRFANRHFSA-N
MW622.76 g/mol
LogP2.01
Rot. Bonds15

About ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate (PubChem CID 88510150) has the molecular formula C26H42N2O11S2 and a molecular weight of 622.76 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
PubChem CID88510150
Molecular FormulaC26H42N2O11S2
Molecular Weight622.76 g/mol
Exact Mass622.22
IUPAC Nameditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H42N2O11S2/c1-25(2,3)38-22(29)14-13-21(24(31)39-26(4,5)6)27-23(30)19-9-11-20(12-10-19)28(15-17-36-40(7,32)33)16-18-37-41(8,34)35/h9-12,21H,13-18H2,1-8H3,(H,27,30)/t21-/m0/s1
InChIKeyVZXSYQRZLSFIBC-NRFANRHFSA-N
XLogP2.01
TPSA171.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676261
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate
CID 58079456
ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate
CID 54257543
ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate
CID 57132770
ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate
CID 10602544
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738
ditert-butyl (2R)-2-[[(4S)-4-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 135485888

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate (CID 88510150) is ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is VZXSYQRZLSFIBC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H42N2O11S2/c1-25(2,3)38-22(29)14-13-21(24(31)39-26(4,5)6)27-23(30)19-9-11-20(12-10-19)28(15-17-36-40(7,32)33)16-18-37-41(8,34)35/h9-12,21H,13-18H2,1-8H3,(H,27,30)/t21-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 622.76 g/mol, XLogP of 2.01, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 88510150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).