ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

C27H43NO7 — CID 70977973

IUPACditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCc1ccc(O)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43NO7/c1-25(2,3)33-22(30)19(13-10-18-11-15-20(29)16-12-18)14-17-21(23(31)34-26(4,5)6)28-24(32)35-27(7,8)9/h11-12,15-16,19,21,29H,10,13-14,17H2,1-9H3,(H,28,32)/t19?,21-/m0/s1
InChIKeyZKTYGJPBDCCQTQ-QWAKEFERSA-N
MW493.64 g/mol
LogP5.30
Rot. Bonds9

About ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (PubChem CID 70977973) has the molecular formula C27H43NO7 and a molecular weight of 493.64 g/mol. Its IUPAC name is ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.

Molecular Properties

Compound Nameditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
PubChem CID70977973
Molecular FormulaC27H43NO7
Molecular Weight493.64 g/mol
Exact Mass493.30
IUPAC Nameditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCc1ccc(O)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43NO7/c1-25(2,3)33-22(30)19(13-10-18-11-15-20(29)16-12-18)14-17-21(23(31)34-26(4,5)6)28-24(32)35-27(7,8)9/h11-12,15-16,19,21,29H,10,13-14,17H2,1-9H3,(H,28,32)/t19?,21-/m0/s1
InChIKeyZKTYGJPBDCCQTQ-QWAKEFERSA-N
XLogP5.30
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 89156295
methyl (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352945
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The IUPAC name of ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (CID 70977973) is ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.
What is the SMILES notation for ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The canonical SMILES for ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is CC(C)(C)OC(=O)N[C@@H](CCC(CCc1ccc(O)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The InChIKey is ZKTYGJPBDCCQTQ-QWAKEFERSA-N. The full InChI is InChI=1S/C27H43NO7/c1-25(2,3)33-22(30)19(13-10-18-11-15-20(29)16-12-18)14-17-21(23(31)34-26(4,5)6)28-24(32)35-27(7,8)9/h11-12,15-16,19,21,29H,10,13-14,17H2,1-9H3,(H,28,32)/t19?,21-/m0/s1.
What are the key properties of ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate has a molecular weight of 493.64 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is sourced from PubChem (CID 70977973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).