(4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid

C17H28INO6 — CID 89422659

IUPAC(4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid
SMILESC=C(C[C@@H](I)CCC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28INO6/c1-11(10-12(18)8-9-13(20)21)19(14(22)24-16(2,3)4)15(23)25-17(5,6)7/h12H,1,8-10H2,2-7H3,(H,20,21)/t12-/m0/s1
InChIKeyRHJSEWWIOFHEMZ-LBPRGKRZSA-N
MW469.32 g/mol
LogP4.73
Rot. Bonds6

About (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid

(4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid (PubChem CID 89422659) has the molecular formula C17H28INO6 and a molecular weight of 469.32 g/mol. Its IUPAC name is (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid.

Molecular Properties

Compound Name(4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid
PubChem CID89422659
Molecular FormulaC17H28INO6
Molecular Weight469.32 g/mol
Exact Mass469.10
IUPAC Name(4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid
SMILESC=C(C[C@@H](I)CCC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28INO6/c1-11(10-12(18)8-9-13(20)21)19(14(22)24-16(2,3)4)15(23)25-17(5,6)7/h12H,1,8-10H2,2-7H3,(H,20,21)/t12-/m0/s1
InChIKeyRHJSEWWIOFHEMZ-LBPRGKRZSA-N
XLogP4.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 88742479
(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid
CID 89422577
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
4-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175466863
3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid
CID 87809677
(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 54552976
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 11267907
(2S)-2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetyl]amino]pentanedioic acid
CID 175853164
(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid
CID 57090441

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid?
The IUPAC name of (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid (CID 89422659) is (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid.
What is the SMILES notation for (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid?
The canonical SMILES for (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid is C=C(C[C@@H](I)CCC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid?
The InChIKey is RHJSEWWIOFHEMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H28INO6/c1-11(10-12(18)8-9-13(20)21)19(14(22)24-16(2,3)4)15(23)25-17(5,6)7/h12H,1,8-10H2,2-7H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid?
(4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid has a molecular weight of 469.32 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid is sourced from PubChem (CID 89422659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).