(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid

C18H28N2O8 — CID 10692349

IUPAC(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C18H28N2O8/c1-17(2,3)27-15(25)19-11(13(21)22)9-7-8-10-12(14(23)24)20-16(26)28-18(4,5)6/h11-12H,9-10H2,1-6H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyAWJPCHCSJVIQGN-RYUDHWBXSA-N
MW400.43 g/mol
LogP1.73
Rot. Bonds6

About (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid

(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid (PubChem CID 10692349) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid.

Molecular Properties

Compound Name(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
PubChem CID10692349
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C18H28N2O8/c1-17(2,3)27-15(25)19-11(13(21)22)9-7-8-10-12(14(23)24)20-16(26)28-18(4,5)6/h11-12H,9-10H2,1-6H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyAWJPCHCSJVIQGN-RYUDHWBXSA-N
XLogP1.73
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid
CID 101154656
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid
CID 172868545
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid?
The IUPAC name of (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid (CID 10692349) is (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid.
What is the SMILES notation for (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid?
The canonical SMILES for (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid is CC(C)(C)OC(=O)N[C@@H](CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid?
The InChIKey is AWJPCHCSJVIQGN-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H28N2O8/c1-17(2,3)27-15(25)19-11(13(21)22)9-7-8-10-12(14(23)24)20-16(26)28-18(4,5)6/h11-12H,9-10H2,1-6H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid?
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid has a molecular weight of 400.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid is sourced from PubChem (CID 10692349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).