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

C35H51NO7 — CID 131734509

IUPACditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](Cc1ccc(CCCOCc2ccccc2)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H51NO7/c1-33(2,3)41-30(37)28(23-29(31(38)42-34(4,5)6)36-32(39)43-35(7,8)9)22-26-19-17-25(18-20-26)16-13-21-40-24-27-14-11-10-12-15-27/h10-12,14-15,17-20,28-29H,13,16,21-24H2,1-9H3,(H,36,39)/t28-,29-/m0/s1
InChIKeyAKIAXMWIVWYXKQ-VMPREFPWSA-N
MW597.79 g/mol
LogP6.96
Rot. Bonds13

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

ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate (PubChem CID 131734509) has the molecular formula C35H51NO7 and a molecular weight of 597.79 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate
PubChem CID131734509
Molecular FormulaC35H51NO7
Molecular Weight597.79 g/mol
Exact Mass597.37
IUPAC Nameditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](Cc1ccc(CCCOCc2ccccc2)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H51NO7/c1-33(2,3)41-30(37)28(23-29(31(38)42-34(4,5)6)36-32(39)43-35(7,8)9)22-26-19-17-25(18-20-26)16-13-21-40-24-27-14-11-10-12-15-27/h10-12,14-15,17-20,28-29H,13,16,21-24H2,1-9H3,(H,36,39)/t28-,29-/m0/s1
InChIKeyAKIAXMWIVWYXKQ-VMPREFPWSA-N
XLogP6.96
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 56.96
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

2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
CID 90340953
tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
CID 165464633
tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11166245
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(2-phenylmethoxyethylamino)phenyl]methyl]hexanedioic acid
CID 70977957
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl 2-acetamido-7-phenylmethoxyheptanoate
CID 131871303
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate?
The IUPAC name of ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate (CID 131734509) is ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate.
What is the SMILES notation for ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate?
The canonical SMILES for ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate is CC(C)(C)OC(=O)N[C@@H](C[C@H](Cc1ccc(CCCOCc2ccccc2)cc1)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-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate?
The InChIKey is AKIAXMWIVWYXKQ-VMPREFPWSA-N. The full InChI is InChI=1S/C35H51NO7/c1-33(2,3)41-30(37)28(23-29(31(38)42-34(4,5)6)36-32(39)43-35(7,8)9)22-26-19-17-25(18-20-26)16-13-21-40-24-27-14-11-10-12-15-27/h10-12,14-15,17-20,28-29H,13,16,21-24H2,1-9H3,(H,36,39)/t28-,29-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate?
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate has a molecular weight of 597.79 g/mol, XLogP of 6.96, 13 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-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate is sourced from PubChem (CID 131734509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).