ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate

C26H40N2O8S — CID 10602544

IUPACditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)CCSCC(O)CO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H40N2O8S/c1-25(2,3)35-22(32)12-11-20(24(34)36-26(4,5)6)28-23(33)17-7-9-18(10-8-17)27-21(31)13-14-37-16-19(30)15-29/h7-10,19-20,29-30H,11-16H2,1-6H3,(H,27,31)(H,28,33)/t19?,20-/m0/s1
InChIKeyLJMHWGOHBUIVRB-ANYOKISRSA-N
MW540.68 g/mol
LogP2.66
Rot. Bonds13

About ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate (PubChem CID 10602544) has the molecular formula C26H40N2O8S and a molecular weight of 540.68 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate
PubChem CID10602544
Molecular FormulaC26H40N2O8S
Molecular Weight540.68 g/mol
Exact Mass540.25
IUPAC Nameditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)CCSCC(O)CO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H40N2O8S/c1-25(2,3)35-22(32)12-11-20(24(34)36-26(4,5)6)28-23(33)17-7-9-18(10-8-17)27-21(31)13-14-37-16-19(30)15-29/h7-10,19-20,29-30H,11-16H2,1-6H3,(H,27,31)(H,28,33)/t19?,20-/m0/s1
InChIKeyLJMHWGOHBUIVRB-ANYOKISRSA-N
XLogP2.66
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
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CID 10884038
ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate
CID 10748565
ditert-butyl (2S)-2-[[4-[[2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]acetyl]amino]benzoyl]amino]pentanedioate
CID 10677660
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
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
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
CID 177395978
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088
5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59903928
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate (CID 10602544) is ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)CCSCC(O)CO)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate?
The InChIKey is LJMHWGOHBUIVRB-ANYOKISRSA-N. The full InChI is InChI=1S/C26H40N2O8S/c1-25(2,3)35-22(32)12-11-20(24(34)36-26(4,5)6)28-23(33)17-7-9-18(10-8-17)27-21(31)13-14-37-16-19(30)15-29/h7-10,19-20,29-30H,11-16H2,1-6H3,(H,27,31)(H,28,33)/t19?,20-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate has a molecular weight of 540.68 g/mol, XLogP of 2.66, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 10602544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).