3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid

C20H29N3O6 — CID 176956106

IUPAC3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
SMILESCOCc1ccc(CC(NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C20H29N3O6/c1-14(21-18(24)12-23-7-9-29-10-8-23)19(25)22-17(20(26)27)11-15-3-5-16(6-4-15)13-28-2/h3-6,14,17H,7-13H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t14-,17?/m0/s1
InChIKeyPAOOSCVUYLSILX-MBIQTGHCSA-N
MW407.47 g/mol
LogP-0.22
Rot. Bonds10

About 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid

3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid (PubChem CID 176956106) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
PubChem CID176956106
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
SMILESCOCc1ccc(CC(NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C20H29N3O6/c1-14(21-18(24)12-23-7-9-29-10-8-23)19(25)22-17(20(26)27)11-15-3-5-16(6-4-15)13-28-2/h3-6,14,17H,7-13H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t14-,17?/m0/s1
InChIKeyPAOOSCVUYLSILX-MBIQTGHCSA-N
XLogP-0.22
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 59254422
(2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 137349446
(2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956037
benzyl (2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoate;methane;methanol;2-morpholin-4-ylacetic acid;(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoic acid
CID 157257286
(2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 176956000
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-1-oxo-1-(oxolan-3-yl)-3-phenylpropan-2-yl]propanamide
CID 144719389
(2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoic acid
CID 86296152
2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 134372194
methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 176955953
N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
CID 86296337
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 118276478
N-[3-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
CID 86296919

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid (CID 176956106) is 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid is COCc1ccc(CC(NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is PAOOSCVUYLSILX-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-14(21-18(24)12-23-7-9-29-10-8-23)19(25)22-17(20(26)27)11-15-3-5-16(6-4-15)13-28-2/h3-6,14,17H,7-13H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t14-,17?/m0/s1.
What are the key properties of 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 407.47 g/mol, XLogP of -0.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 176956106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).