7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate

C23H42N2O8 — CID 11328976

IUPAC7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
SMILESCCOC(=O)[C@H](N)CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H42N2O8/c1-11-30-17(26)15(24)13-12-14-16(18(27)31-21(2,3)4)25(19(28)32-22(5,6)7)20(29)33-23(8,9)10/h15-16H,11-14,24H2,1-10H3/t15-,16+/m1/s1
InChIKeyKKDGWVQDSCBLJN-CVEARBPZSA-N
MW474.60 g/mol
LogP3.93
Rot. Bonds8

About 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate

7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate (PubChem CID 11328976) has the molecular formula C23H42N2O8 and a molecular weight of 474.60 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
PubChem CID11328976
Molecular FormulaC23H42N2O8
Molecular Weight474.60 g/mol
Exact Mass474.29
IUPAC Name7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
SMILESCCOC(=O)[C@H](N)CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H42N2O8/c1-11-30-17(26)15(24)13-12-14-16(18(27)31-21(2,3)4)25(19(28)32-22(5,6)7)20(29)33-23(8,9)10/h15-16H,11-14,24H2,1-10H3/t15-,16+/m1/s1
InChIKeyKKDGWVQDSCBLJN-CVEARBPZSA-N
XLogP3.93
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
7-O-tert-butyl 1-O-ethyl (2S,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxyheptanedioate
CID 101202395
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11271997
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
tert-butyl 2-aminooctadecanoate
CID 85318598
methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 9209525
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate (CID 11328976) is 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate is CCOC(=O)[C@H](N)CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate?
The InChIKey is KKDGWVQDSCBLJN-CVEARBPZSA-N. The full InChI is InChI=1S/C23H42N2O8/c1-11-30-17(26)15(24)13-12-14-16(18(27)31-21(2,3)4)25(19(28)32-22(5,6)7)20(29)33-23(8,9)10/h15-16H,11-14,24H2,1-10H3/t15-,16+/m1/s1.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate?
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate has a molecular weight of 474.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate is sourced from PubChem (CID 11328976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).