tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C26H43N3O6 — CID 156748352

IUPACtert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOCCCN1CCN(c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)[C@@H](O)C1
InChIInChI=1S/C26H43N3O6/c1-25(2,3)34-23(31)21(27-24(32)35-26(4,5)6)17-19-9-11-20(12-10-19)29-15-14-28(18-22(29)30)13-8-16-33-7/h9-12,21-22,30H,8,13-18H2,1-7H3,(H,27,32)/t21-,22-/m0/s1
InChIKeyYVUQLSZGMJKZRL-VXKWHMMOSA-N
MW493.65 g/mol
LogP2.94
Rot. Bonds9

About tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 156748352) has the molecular formula C26H43N3O6 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID156748352
Molecular FormulaC26H43N3O6
Molecular Weight493.65 g/mol
Exact Mass493.32
IUPAC Nametert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOCCCN1CCN(c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)[C@@H](O)C1
InChIInChI=1S/C26H43N3O6/c1-25(2,3)34-23(31)21(27-24(32)35-26(4,5)6)17-19-9-11-20(12-10-19)29-15-14-28(18-22(29)30)13-8-16-33-7/h9-12,21-22,30H,8,13-18H2,1-7H3,(H,27,32)/t21-,22-/m0/s1
InChIKeyYVUQLSZGMJKZRL-VXKWHMMOSA-N
XLogP2.94
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-3-[4-[(2S)-4-(2-ethoxyethyl)-2-hydroxypiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156748297
tert-butyl 3-[4-[4-(2-ethoxyethyl)-2-hydroxypiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156748320
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71146931
methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate
CID 122400010
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 156748352) is tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COCCCN1CCN(c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YVUQLSZGMJKZRL-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H43N3O6/c1-25(2,3)34-23(31)21(27-24(32)35-26(4,5)6)17-19-9-11-20(12-10-19)29-15-14-28(18-22(29)30)13-8-16-33-7/h9-12,21-22,30H,8,13-18H2,1-7H3,(H,27,32)/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 493.65 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 156748352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).