methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate

C17H26N2O4 — CID 23453623

IUPACmethyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCCCN
InChIInChI=1S/C17H26N2O4/c1-23-17(22)15(12-13-7-9-14(20)10-8-13)19-16(21)6-4-2-3-5-11-18/h7-10,15,20H,2-6,11-12,18H2,1H3,(H,19,21)
InChIKeyAMTWGQXBOXTLTI-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.50
Rot. Bonds10

About methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate

methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 23453623) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID23453623
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namemethyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCCCN
InChIInChI=1S/C17H26N2O4/c1-23-17(22)15(12-13-7-9-14(20)10-8-13)19-16(21)6-4-2-3-5-11-18/h7-10,15,20H,2-6,11-12,18H2,1H3,(H,19,21)
InChIKeyAMTWGQXBOXTLTI-UHFFFAOYSA-N
XLogP1.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
methyl 3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
CID 74075388
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108807043

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate (CID 23453623) is methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCCCN.
What is the InChIKey of methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is AMTWGQXBOXTLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-23-17(22)15(12-13-7-9-14(20)10-8-13)19-16(21)6-4-2-3-5-11-18/h7-10,15,20H,2-6,11-12,18H2,1H3,(H,19,21).
What are the key properties of methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate?
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 322.41 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 23453623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).