methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate

C18H26N4O6 — CID 3840758

IUPACmethyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C18H26N4O6/c1-10(16(25)20-9-15(24)21-11(2)18(27)28-3)22-17(26)14(19)8-12-4-6-13(23)7-5-12/h4-7,10-11,14,23H,8-9,19H2,1-3H3,(H,20,25)(H,21,24)(H,22,26)
InChIKeyJNXSIMBACYZUEN-UHFFFAOYSA-N
MW394.43 g/mol
LogP-1.44
Rot. Bonds9

About methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate

methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate (PubChem CID 3840758) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate
PubChem CID3840758
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C18H26N4O6/c1-10(16(25)20-9-15(24)21-11(2)18(27)28-3)22-17(26)14(19)8-12-4-6-13(23)7-5-12/h4-7,10-11,14,23H,8-9,19H2,1-3H3,(H,20,25)(H,21,24)(H,22,26)
InChIKeyJNXSIMBACYZUEN-UHFFFAOYSA-N
XLogP-1.44
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
methyl 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetate
CID 3840577
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
ethyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 76905411
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 54282054
4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 19952800
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22652235
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 19950813
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 70568931
(4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 40806608
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate (CID 3840758) is methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate is COC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1.
What is the InChIKey of methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate?
The InChIKey is JNXSIMBACYZUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-10(16(25)20-9-15(24)21-11(2)18(27)28-3)22-17(26)14(19)8-12-4-6-13(23)7-5-12/h4-7,10-11,14,23H,8-9,19H2,1-3H3,(H,20,25)(H,21,24)(H,22,26).
What are the key properties of methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate?
methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate has a molecular weight of 394.43 g/mol, XLogP of -1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 3840758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).