2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid

C22H39N3O8 — CID 76679389

IUPAC2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
SMILESCC(C)(C)OC(=O)N=C(CCCCC(NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H39N3O8/c1-20(2,3)31-17(28)23-14(16(26)27)12-10-11-13-15(24-18(29)32-21(4,5)6)25-19(30)33-22(7,8)9/h14H,10-13H2,1-9H3,(H,23,28)(H,26,27)(H,24,25,29,30)
InChIKeyGBTXVYRWJAOJPF-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.38
Rot. Bonds7

About 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid

2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid (PubChem CID 76679389) has the molecular formula C22H39N3O8 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid.

Molecular Properties

Compound Name2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
PubChem CID76679389
Molecular FormulaC22H39N3O8
Molecular Weight473.57 g/mol
Exact Mass473.27
IUPAC Name2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
SMILESCC(C)(C)OC(=O)N=C(CCCCC(NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H39N3O8/c1-20(2,3)31-17(28)23-14(16(26)27)12-10-11-13-15(24-18(29)32-21(4,5)6)25-19(30)33-22(7,8)9/h14H,10-13H2,1-9H3,(H,23,28)(H,26,27)(H,24,25,29,30)
InChIKeyGBTXVYRWJAOJPF-UHFFFAOYSA-N
XLogP4.38
TPSA152.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
CID 159581674
tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
CID 159581675
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid?
The IUPAC name of 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid (CID 76679389) is 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid.
What is the SMILES notation for 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid?
The canonical SMILES for 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid is CC(C)(C)OC(=O)N=C(CCCCC(NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid?
The InChIKey is GBTXVYRWJAOJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O8/c1-20(2,3)31-17(28)23-14(16(26)27)12-10-11-13-15(24-18(29)32-21(4,5)6)25-19(30)33-22(7,8)9/h14H,10-13H2,1-9H3,(H,23,28)(H,26,27)(H,24,25,29,30).
What are the key properties of 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid?
2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid has a molecular weight of 473.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid is sourced from PubChem (CID 76679389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).