(E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid

C25H40N2O4 — CID 163023268

IUPAC(E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid
SMILESCNC[C@H](/C=C/C(=O)O)CCCC(CC[C@H](N)CC[C@@H](C)C=O)Cc1ccc(O)cc1
InChIInChI=1S/C25H40N2O4/c1-19(18-28)6-11-23(26)12-7-20(16-21-8-13-24(29)14-9-21)4-3-5-22(17-27-2)10-15-25(30)31/h8-10,13-15,18-20,22-23,27,29H,3-7,11-12,16-17,26H2,1-2H3,(H,30,31)/b15-10+/t19-,20?,22+,23-/m1/s1
InChIKeyZRZNCMBCKOMZLI-OKBSWDRXSA-N
MW432.61 g/mol
LogP3.92
Rot. Bonds17

About (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid

(E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid (PubChem CID 163023268) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid.

Molecular Properties

Compound Name(E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid
PubChem CID163023268
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name(E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid
SMILESCNC[C@H](/C=C/C(=O)O)CCCC(CC[C@H](N)CC[C@@H](C)C=O)Cc1ccc(O)cc1
InChIInChI=1S/C25H40N2O4/c1-19(18-28)6-11-23(26)12-7-20(16-21-8-13-24(29)14-9-21)4-3-5-22(17-27-2)10-15-25(30)31/h8-10,13-15,18-20,22-23,27,29H,3-7,11-12,16-17,26H2,1-2H3,(H,30,31)/b15-10+/t19-,20?,22+,23-/m1/s1
InChIKeyZRZNCMBCKOMZLI-OKBSWDRXSA-N
XLogP3.92
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
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3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
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CID 158661642
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
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potassium;(2R)-2-amino-3-(4-hydroxyphenyl)propanal;methane;tritide
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CID 18234932
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
6-amino-2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18296170
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Frequently Asked Questions

What is the IUPAC name of (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid?
The IUPAC name of (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid (CID 163023268) is (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid.
What is the SMILES notation for (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid?
The canonical SMILES for (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid is CNC[C@H](/C=C/C(=O)O)CCCC(CC[C@H](N)CC[C@@H](C)C=O)Cc1ccc(O)cc1.
What is the InChIKey of (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid?
The InChIKey is ZRZNCMBCKOMZLI-OKBSWDRXSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-19(18-28)6-11-23(26)12-7-20(16-21-8-13-24(29)14-9-21)4-3-5-22(17-27-2)10-15-25(30)31/h8-10,13-15,18-20,22-23,27,29H,3-7,11-12,16-17,26H2,1-2H3,(H,30,31)/b15-10+/t19-,20?,22+,23-/m1/s1.
What are the key properties of (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid?
(E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid has a molecular weight of 432.61 g/mol, XLogP of 3.92, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid is sourced from PubChem (CID 163023268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).