3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid

C23H30N4O5 — CID 70088560

IUPAC3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid
SMILESCOc1cc(C(C)(NC(C)=O)N(C)CCC(=O)O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C23H30N4O5/c1-15-8-6-7-9-18(15)24-22(31)25-19-11-10-17(14-20(19)32-5)23(3,26-16(2)28)27(4)13-12-21(29)30/h6-11,14H,12-13H2,1-5H3,(H,26,28)(H,29,30)(H2,24,25,31)
InChIKeyJYGOQYUXAWCMBF-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.36
Rot. Bonds9

About 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid

3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid (PubChem CID 70088560) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid
PubChem CID70088560
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid
SMILESCOc1cc(C(C)(NC(C)=O)N(C)CCC(=O)O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C23H30N4O5/c1-15-8-6-7-9-18(15)24-22(31)25-19-11-10-17(14-20(19)32-5)23(3,26-16(2)28)27(4)13-12-21(29)30/h6-11,14H,12-13H2,1-5H3,(H,26,28)(H,29,30)(H2,24,25,31)
InChIKeyJYGOQYUXAWCMBF-UHFFFAOYSA-N
XLogP3.36
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid
CID 70089637
3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
CID 70087984
4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid
CID 70077931
4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid
CID 70090775
3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70087815
3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
CID 18315254
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
CID 70086991
3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid
CID 70086994
3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid
CID 57243312
3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
CID 18315186
3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
CID 18315247
3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid
CID 70137953

Frequently Asked Questions

What is the IUPAC name of 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid (CID 70088560) is 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid is COc1cc(C(C)(NC(C)=O)N(C)CCC(=O)O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid?
The InChIKey is JYGOQYUXAWCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-15-8-6-7-9-18(15)24-22(31)25-19-11-10-17(14-20(19)32-5)23(3,26-16(2)28)27(4)13-12-21(29)30/h6-11,14H,12-13H2,1-5H3,(H,26,28)(H,29,30)(H2,24,25,31).
What are the key properties of 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid?
3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid is sourced from PubChem (CID 70088560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).