ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate

C35H39N3O9 — CID 134838057

IUPACditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C35H39N3O9/c1-34(2,3)46-30(39)18-17-28(32(41)47-35(4,5)6)37-31(40)26-16-15-21(19-29(26)38(43)44)36-33(42)45-20-27-24-13-9-7-11-22(24)23-12-8-10-14-25(23)27/h7-16,19,27-28H,17-18,20H2,1-6H3,(H,36,42)(H,37,40)/t28-/m0/s1
InChIKeyMEFCJHBOAXYVLF-NDEPHWFRSA-N
MW645.71 g/mol
LogP6.52
Rot. Bonds10

About ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate (PubChem CID 134838057) has the molecular formula C35H39N3O9 and a molecular weight of 645.71 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate
PubChem CID134838057
Molecular FormulaC35H39N3O9
Molecular Weight645.71 g/mol
Exact Mass645.27
IUPAC Nameditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C35H39N3O9/c1-34(2,3)46-30(39)18-17-28(32(41)47-35(4,5)6)37-31(40)26-16-15-21(19-29(26)38(43)44)36-33(42)45-20-27-24-13-9-7-11-22(24)23-12-8-10-14-25(23)27/h7-16,19,27-28H,17-18,20H2,1-6H3,(H,36,42)(H,37,40)/t28-/m0/s1
InChIKeyMEFCJHBOAXYVLF-NDEPHWFRSA-N
XLogP6.52
TPSA163.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

tert-butyl (4S)-5-(4-chloroanilino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 172686859
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588137
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate
CID 71489840
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 166040015

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate (CID 134838057) is ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate?
The InChIKey is MEFCJHBOAXYVLF-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H39N3O9/c1-34(2,3)46-30(39)18-17-28(32(41)47-35(4,5)6)37-31(40)26-16-15-21(19-29(26)38(43)44)36-33(42)45-20-27-24-13-9-7-11-22(24)23-12-8-10-14-25(23)27/h7-16,19,27-28H,17-18,20H2,1-6H3,(H,36,42)(H,37,40)/t28-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate has a molecular weight of 645.71 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-nitrobenzoyl]amino]pentanedioate is sourced from PubChem (CID 134838057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).