ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate

C22H41NO9S — CID 88947618

IUPACditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
SMILESCC(C)(C)OC(=O)N[C@H](C[C@H](CCCOS(C)(=O)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO9S/c1-20(2,3)30-17(24)15(12-11-13-29-33(10,27)28)14-16(18(25)31-21(4,5)6)23-19(26)32-22(7,8)9/h15-16H,11-14H2,1-10H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyHUVJWPILFHDPIF-JKSUJKDBSA-N
MW495.64 g/mol
LogP3.33
Rot. Bonds10

About ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate

ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate (PubChem CID 88947618) has the molecular formula C22H41NO9S and a molecular weight of 495.64 g/mol. Its IUPAC name is ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
PubChem CID88947618
Molecular FormulaC22H41NO9S
Molecular Weight495.64 g/mol
Exact Mass495.25
IUPAC Nameditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
SMILESCC(C)(C)OC(=O)N[C@H](C[C@H](CCCOS(C)(=O)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO9S/c1-20(2,3)30-17(24)15(12-11-13-29-33(10,27)28)14-16(18(25)31-21(4,5)6)23-19(26)32-22(7,8)9/h15-16H,11-14H2,1-10H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyHUVJWPILFHDPIF-JKSUJKDBSA-N
XLogP3.33
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate
CID 123309482
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
(5R,7S)-8-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 122216767
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate
CID 87765209
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate?
The IUPAC name of ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate (CID 88947618) is ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate.
What is the SMILES notation for ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate?
The canonical SMILES for ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate is CC(C)(C)OC(=O)N[C@H](C[C@H](CCCOS(C)(=O)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate?
The InChIKey is HUVJWPILFHDPIF-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H41NO9S/c1-20(2,3)30-17(24)15(12-11-13-29-33(10,27)28)14-16(18(25)31-21(4,5)6)23-19(26)32-22(7,8)9/h15-16H,11-14H2,1-10H3,(H,23,26)/t15-,16+/m0/s1.
What are the key properties of ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate?
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate has a molecular weight of 495.64 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate is sourced from PubChem (CID 88947618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).