ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate

C30H41N3O6 — CID 67676269

IUPACditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
SMILESC[C@H](NC(=O)c1ccc(Cc2ccc(N)cc2)cc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H41N3O6/c1-19(32-27(36)22-12-8-20(9-13-22)18-21-10-14-23(31)15-11-21)26(35)33-24(28(37)39-30(5,6)7)16-17-25(34)38-29(2,3)4/h8-15,19,24H,16-18,31H2,1-7H3,(H,32,36)(H,33,35)/t19-,24-/m0/s1
InChIKeyLYLUUKQAQZNYDU-CYFREDJKSA-N
MW539.67 g/mol
LogP3.93
Rot. Bonds10

About ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate (PubChem CID 67676269) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
PubChem CID67676269
Molecular FormulaC30H41N3O6
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Nameditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
SMILESC[C@H](NC(=O)c1ccc(Cc2ccc(N)cc2)cc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H41N3O6/c1-19(32-27(36)22-12-8-20(9-13-22)18-21-10-14-23(31)15-11-21)26(35)33-24(28(37)39-30(5,6)7)16-17-25(34)38-29(2,3)4/h8-15,19,24H,16-18,31H2,1-7H3,(H,32,36)(H,33,35)/t19-,24-/m0/s1
InChIKeyLYLUUKQAQZNYDU-CYFREDJKSA-N
XLogP3.93
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150
ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate
CID 54257543
tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate
CID 140983946
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate
CID 54439689
ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616232

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate (CID 67676269) is ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate is C[C@H](NC(=O)c1ccc(Cc2ccc(N)cc2)cc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate?
The InChIKey is LYLUUKQAQZNYDU-CYFREDJKSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-19(32-27(36)22-12-8-20(9-13-22)18-21-10-14-23(31)15-11-21)26(35)33-24(28(37)39-30(5,6)7)16-17-25(34)38-29(2,3)4/h8-15,19,24H,16-18,31H2,1-7H3,(H,32,36)(H,33,35)/t19-,24-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate has a molecular weight of 539.67 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate is sourced from PubChem (CID 67676269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).