ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate

C24H38N6O5 — CID 155357323

IUPACditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)NNCCCCc1ccc(N=[N+]=[N-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N6O5/c1-23(2,3)34-20(31)15-14-19(21(32)35-24(4,5)6)27-22(33)29-26-16-8-7-9-17-10-12-18(13-11-17)28-30-25/h10-13,19,26H,7-9,14-16H2,1-6H3,(H2,27,29,33)/t19-/m0/s1
InChIKeyGVJSXBKKXZABRB-IBGZPJMESA-N
MW490.61 g/mol
LogP4.59
Rot. Bonds12

About ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate (PubChem CID 155357323) has the molecular formula C24H38N6O5 and a molecular weight of 490.61 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate
PubChem CID155357323
Molecular FormulaC24H38N6O5
Molecular Weight490.61 g/mol
Exact Mass490.29
IUPAC Nameditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)NNCCCCc1ccc(N=[N+]=[N-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N6O5/c1-23(2,3)34-20(31)15-14-19(21(32)35-24(4,5)6)27-22(33)29-26-16-8-7-9-17-10-12-18(13-11-17)28-30-25/h10-13,19,26H,7-9,14-16H2,1-6H3,(H2,27,29,33)/t19-/m0/s1
InChIKeyGVJSXBKKXZABRB-IBGZPJMESA-N
XLogP4.59
TPSA154.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate
CID 71275598
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate
CID 140828337
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
CID 71275672
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
CID 151486331
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate
CID 169158995
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
CID 58099945
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588243
ditert-butyl 2-[[6-[(3-(125I)iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 134838156

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate (CID 155357323) is ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)NNCCCCc1ccc(N=[N+]=[N-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate?
The InChIKey is GVJSXBKKXZABRB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H38N6O5/c1-23(2,3)34-20(31)15-14-19(21(32)35-24(4,5)6)27-22(33)29-26-16-8-7-9-17-10-12-18(13-11-17)28-30-25/h10-13,19,26H,7-9,14-16H2,1-6H3,(H2,27,29,33)/t19-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate?
ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate has a molecular weight of 490.61 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate is sourced from PubChem (CID 155357323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).