3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid

C24H28ClNO7 — CID 108796972

IUPAC3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)CCC(=O)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C24H28ClNO7/c1-4-11-33-21-8-5-15(12-22(21)32-3)18(14-24(29)30)26-23(28)10-7-19(27)17-13-16(25)6-9-20(17)31-2/h5-6,8-9,12-13,18H,4,7,10-11,14H2,1-3H3,(H,26,28)(H,29,30)
InChIKeySIMXINNJTTVMFU-UHFFFAOYSA-N
MW477.94 g/mol
LogP4.44
Rot. Bonds13

About 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid

3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid (PubChem CID 108796972) has the molecular formula C24H28ClNO7 and a molecular weight of 477.94 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
PubChem CID108796972
Molecular FormulaC24H28ClNO7
Molecular Weight477.94 g/mol
Exact Mass477.16
IUPAC Name3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)CCC(=O)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C24H28ClNO7/c1-4-11-33-21-8-5-15(12-22(21)32-3)18(14-24(29)30)26-23(28)10-7-19(27)17-13-16(25)6-9-20(17)31-2/h5-6,8-9,12-13,18H,4,7,10-11,14H2,1-3H3,(H,26,28)(H,29,30)
InChIKeySIMXINNJTTVMFU-UHFFFAOYSA-N
XLogP4.44
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-phenylacetate
CID 108808301
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
3-(cyclopropanecarbonylamino)-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796795
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 108797098
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108792026
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
CID 119166962
1-(5-chloro-2-methoxyphenyl)-3-phenoxypropan-1-one
CID 62790945
3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119166971

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid (CID 108796972) is 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)CCC(=O)c2cc(Cl)ccc2OC)cc1OC.
What is the InChIKey of 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
The InChIKey is SIMXINNJTTVMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO7/c1-4-11-33-21-8-5-15(12-22(21)32-3)18(14-24(29)30)26-23(28)10-7-19(27)17-13-16(25)6-9-20(17)31-2/h5-6,8-9,12-13,18H,4,7,10-11,14H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid has a molecular weight of 477.94 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 108796972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).