6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene

C24H38N2O5 — CID 143366732

IUPAC6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene
SMILESCC(CCCCNC(O)OCc1ccccc1)C(=O)O.CN.COCc1ccccc1
InChIInChI=1S/C15H23NO4.C8H10O.CH5N/c1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;1-9-7-8-5-3-2-4-6-8;1-2/h2-4,8-9,12,15-16,19H,5-7,10-11H2,1H3,(H,17,18);2-6H,7H2,1H3;2H2,1H3
InChIKeyTVVNHLWFARKKDO-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.37
Rot. Bonds12

About 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene

6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene (PubChem CID 143366732) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene.

Molecular Properties

Compound Name6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene
PubChem CID143366732
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Name6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene
SMILESCC(CCCCNC(O)OCc1ccccc1)C(=O)O.CN.COCc1ccccc1
InChIInChI=1S/C15H23NO4.C8H10O.CH5N/c1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;1-9-7-8-5-3-2-4-6-8;1-2/h2-4,8-9,12,15-16,19H,5-7,10-11H2,1H3,(H,17,18);2-6H,7H2,1H3;2H2,1H3
InChIKeyTVVNHLWFARKKDO-UHFFFAOYSA-N
XLogP3.37
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
(2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid
CID 159425765
(2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid
CID 143593043
methoxymethylbenzene;methyl acetate
CID 54330728
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 50913723
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185

Frequently Asked Questions

What is the IUPAC name of 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene?
The IUPAC name of 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene (CID 143366732) is 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene.
What is the SMILES notation for 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene?
The canonical SMILES for 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene is CC(CCCCNC(O)OCc1ccccc1)C(=O)O.CN.COCc1ccccc1.
What is the InChIKey of 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene?
The InChIKey is TVVNHLWFARKKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4.C8H10O.CH5N/c1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;1-9-7-8-5-3-2-4-6-8;1-2/h2-4,8-9,12,15-16,19H,5-7,10-11H2,1H3,(H,17,18);2-6H,7H2,1H3;2H2,1H3.
What are the key properties of 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene?
6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene has a molecular weight of 434.58 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene is sourced from PubChem (CID 143366732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).