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

C27H43NO7 — CID 71249235

IUPACditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CCCOc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43NO7/c1-25(2,3)33-22(29)19(14-13-17-32-20-15-11-10-12-16-20)18-21(23(30)34-26(4,5)6)28-24(31)35-27(7,8)9/h10-12,15-16,19,21H,13-14,17-18H2,1-9H3,(H,28,31)/t19-,21-/m0/s1
InChIKeyCFSLGBPIWBJIKF-FPOVZHCZSA-N
MW493.64 g/mol
LogP5.43
Rot. Bonds10

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

ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate (PubChem CID 71249235) has the molecular formula C27H43NO7 and a molecular weight of 493.64 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
PubChem CID71249235
Molecular FormulaC27H43NO7
Molecular Weight493.64 g/mol
Exact Mass493.30
IUPAC Nameditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CCCOc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43NO7/c1-25(2,3)33-22(29)19(14-13-17-32-20-15-11-10-12-16-20)18-21(23(30)34-26(4,5)6)28-24(31)35-27(7,8)9/h10-12,15-16,19,21H,13-14,17-18H2,1-9H3,(H,28,31)/t19-,21-/m0/s1
InChIKeyCFSLGBPIWBJIKF-FPOVZHCZSA-N
XLogP5.43
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
(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-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 88947618
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate
CID 123309482
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate
CID 131734509
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 89156295
ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120215
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate?
The IUPAC name of ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate (CID 71249235) is ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate.
What is the SMILES notation for ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate?
The canonical SMILES for ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate is CC(C)(C)OC(=O)N[C@@H](C[C@H](CCCOc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate?
The InChIKey is CFSLGBPIWBJIKF-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H43NO7/c1-25(2,3)33-22(29)19(14-13-17-32-20-15-11-10-12-16-20)18-21(23(30)34-26(4,5)6)28-24(31)35-27(7,8)9/h10-12,15-16,19,21H,13-14,17-18H2,1-9H3,(H,28,31)/t19-,21-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate?
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate has a molecular weight of 493.64 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate is sourced from PubChem (CID 71249235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).