tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate

C19H34INO6 — CID 134884144

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCI)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H34INO6/c1-17(2,3)25-14(22)13(11-10-12-20)21(15(23)26-18(4,5)6)16(24)27-19(7,8)9/h13H,10-12H2,1-9H3/t13-/m0/s1
InChIKeyGULLPGMOWZLGSB-ZDUSSCGKSA-N
MW499.39 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate (PubChem CID 134884144) has the molecular formula C19H34INO6 and a molecular weight of 499.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
PubChem CID134884144
Molecular FormulaC19H34INO6
Molecular Weight499.39 g/mol
Exact Mass499.14
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCI)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H34INO6/c1-17(2,3)25-14(22)13(11-10-12-20)21(15(23)26-18(4,5)6)16(24)27-19(7,8)9/h13H,10-12H2,1-9H3/t13-/m0/s1
InChIKeyGULLPGMOWZLGSB-ZDUSSCGKSA-N
XLogP5.08
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
[(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
CID 123850825
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
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,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
CID 101425111
tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate
CID 89148378
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate (CID 134884144) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate is CC(C)(C)OC(=O)[C@H](CCCI)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate?
The InChIKey is GULLPGMOWZLGSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H34INO6/c1-17(2,3)25-14(22)13(11-10-12-20)21(15(23)26-18(4,5)6)16(24)27-19(7,8)9/h13H,10-12H2,1-9H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate?
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate has a molecular weight of 499.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate is sourced from PubChem (CID 134884144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).