(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol

C17H25NO6 — CID 20840550

IUPAC(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H21NO2.C4H4O4/c1-11(2)14-8-13(15)10-16-9-12-6-4-3-5-7-12;5-3(6)1-2-4(7)8/h3-7,11,13-15H,8-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySBINBHFMDAXWTG-BTJKTKAUSA-N
MW339.39 g/mol
LogP1.27
Rot. Bonds9

About (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol

(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol (PubChem CID 20840550) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol
PubChem CID20840550
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H21NO2.C4H4O4/c1-11(2)14-8-13(15)10-16-9-12-6-4-3-5-7-12;5-3(6)1-2-4(7)8/h3-7,11,13-15H,8-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySBINBHFMDAXWTG-BTJKTKAUSA-N
XLogP1.27
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
1-(2-methylpentan-3-ylamino)-3-phenylmethoxypropan-2-ol
CID 61469295
1-(2-phenylethoxy)-3-(propan-2-ylamino)propan-2-ol
CID 14223890
1-[[(1R)-1-cyclopentylethyl]amino]-3-phenylmethoxypropan-2-ol
CID 81394514
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
1-[1-(4-methylphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 110904741
1-(2,2-diphenylethoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 51063228
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
1-(1-cyclopropylbutan-2-ylamino)-3-phenylmethoxypropan-2-ol
CID 63995731
1-[(2-methylpropan-2-yl)oxyamino]-3-phenylmethoxypropan-2-ol
CID 82723320
3-[(2-hydroxy-3-phenylmethoxypropyl)amino]-2,2-dimethylpropanamide
CID 106276229
2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-2-methylbutanoic acid
CID 79788909

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol (CID 20840550) is (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COCc1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is SBINBHFMDAXWTG-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H21NO2.C4H4O4/c1-11(2)14-8-13(15)10-16-9-12-6-4-3-5-7-12;5-3(6)1-2-4(7)8/h3-7,11,13-15H,8-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol?
(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 339.39 g/mol, XLogP of 1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 20840550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).