(2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid

C22H35NO10 — CID 25194368

IUPAC(2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid
SMILESCOC(=O)[C@H](CC/C=C/[C@@H](CCC(=O)O)C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO10/c1-21(2,3)32-19(29)23(20(30)33-22(4,5)6)15(18(28)31-7)11-9-8-10-14(17(26)27)12-13-16(24)25/h8,10,14-15H,9,11-13H2,1-7H3,(H,24,25)(H,26,27)/b10-8+/t14-,15-/m0/s1
InChIKeyIPROJVBBNNUYEO-VFDMCBIDSA-N
MW473.52 g/mol
LogP3.60
Rot. Bonds10

About (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid

(2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid (PubChem CID 25194368) has the molecular formula C22H35NO10 and a molecular weight of 473.52 g/mol. Its IUPAC name is (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid
PubChem CID25194368
Molecular FormulaC22H35NO10
Molecular Weight473.52 g/mol
Exact Mass473.23
IUPAC Name(2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid
SMILESCOC(=O)[C@H](CC/C=C/[C@@H](CCC(=O)O)C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO10/c1-21(2,3)32-19(29)23(20(30)33-22(4,5)6)15(18(28)31-7)11-9-8-10-14(17(26)27)12-13-16(24)25/h8,10,14-15H,9,11-13H2,1-7H3,(H,24,25)(H,26,27)/b10-8+/t14-,15-/m0/s1
InChIKeyIPROJVBBNNUYEO-VFDMCBIDSA-N
XLogP3.60
TPSA156.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 7-O-methyl (Z,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhept-2-enedioate
CID 59050686
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate
CID 91226011
12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate
CID 123683723
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
methyl (2S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-6-nitrohexanoate
CID 11373137
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
CID 175964949
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid?
The IUPAC name of (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid (CID 25194368) is (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid?
The canonical SMILES for (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid is COC(=O)[C@H](CC/C=C/[C@@H](CCC(=O)O)C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid?
The InChIKey is IPROJVBBNNUYEO-VFDMCBIDSA-N. The full InChI is InChI=1S/C22H35NO10/c1-21(2,3)32-19(29)23(20(30)33-22(4,5)6)15(18(28)31-7)11-9-8-10-14(17(26)27)12-13-16(24)25/h8,10,14-15H,9,11-13H2,1-7H3,(H,24,25)(H,26,27)/b10-8+/t14-,15-/m0/s1.
What are the key properties of (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid?
(2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid has a molecular weight of 473.52 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid is sourced from PubChem (CID 25194368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).