3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid

C28H36N4O4 — CID 144867470

IUPAC3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN(Oc3ccccc3)C(C)C)c2)cc(N)c1N(C)N
InChIInChI=1S/C28H36N4O4/c1-18(2)32(36-23-9-7-6-8-10-23)17-22-13-20(12-11-19(22)3)24(16-27(33)34)21-14-25(29)28(31(4)30)26(15-21)35-5/h6-15,18,24H,16-17,29-30H2,1-5H3,(H,33,34)
InChIKeySEMGWXMQTQIUJC-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.71
Rot. Bonds11

About 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid (PubChem CID 144867470) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid
PubChem CID144867470
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN(Oc3ccccc3)C(C)C)c2)cc(N)c1N(C)N
InChIInChI=1S/C28H36N4O4/c1-18(2)32(36-23-9-7-6-8-10-23)17-22-13-20(12-11-19(22)3)24(16-27(33)34)21-14-25(29)28(31(4)30)26(15-21)35-5/h6-15,18,24H,16-17,29-30H2,1-5H3,(H,33,34)
InChIKeySEMGWXMQTQIUJC-UHFFFAOYSA-N
XLogP4.71
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[7-(5-acetamidopentyl)-4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]propanoic acid
CID 146312626
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-(2-piperidin-4-yloxyethoxy)-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate;methane
CID 176993253
ethyl 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[7-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate
CID 176993282
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-propan-2-ylphenyl)sulfonylamino]methyl]phenyl]propanoic acid
CID 122653361
3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid
CID 144867699
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate
CID 176987563
3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid
CID 174811680
phenyl (2R)-2-(3,4-dimethylphenyl)propanoate
CID 141470934
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid (CID 144867470) is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN(Oc3ccccc3)C(C)C)c2)cc(N)c1N(C)N.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid?
The InChIKey is SEMGWXMQTQIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-18(2)32(36-23-9-7-6-8-10-23)17-22-13-20(12-11-19(22)3)24(16-27(33)34)21-14-25(29)28(31(4)30)26(15-21)35-5/h6-15,18,24H,16-17,29-30H2,1-5H3,(H,33,34).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid has a molecular weight of 492.62 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[phenoxy(propan-2-yl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 144867470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).