3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid

C29H34N4O5 — CID 70086991

IUPAC3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
SMILESCOc1cc(N(CCN(CCC(=O)O)Cc2ccccc2)C(C)=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H34N4O5/c1-21-9-7-8-12-25(21)30-29(37)31-26-14-13-24(19-27(26)38-3)33(22(2)34)18-17-32(16-15-28(35)36)20-23-10-5-4-6-11-23/h4-14,19H,15-18,20H2,1-3H3,(H,35,36)(H2,30,31,37)
InChIKeyHEISAJASTKGDEC-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.98
Rot. Bonds12

About 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid

3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid (PubChem CID 70086991) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
PubChem CID70086991
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
SMILESCOc1cc(N(CCN(CCC(=O)O)Cc2ccccc2)C(C)=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H34N4O5/c1-21-9-7-8-12-25(21)30-29(37)31-26-14-13-24(19-27(26)38-3)33(22(2)34)18-17-32(16-15-28(35)36)20-23-10-5-4-6-11-23/h4-14,19H,15-18,20H2,1-3H3,(H,35,36)(H2,30,31,37)
InChIKeyHEISAJASTKGDEC-UHFFFAOYSA-N
XLogP4.98
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
CID 18315254
3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid
CID 70086994
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70088376
3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
CID 70087984
3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
CID 18315247
3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid
CID 70076183
3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid
CID 70088560
4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid
CID 54199386
2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
CID 70073740
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
CID 54061190
3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 54525538
3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70090647

Frequently Asked Questions

What is the IUPAC name of 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid?
The IUPAC name of 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid (CID 70086991) is 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid.
What is the SMILES notation for 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid?
The canonical SMILES for 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid is COc1cc(N(CCN(CCC(=O)O)Cc2ccccc2)C(C)=O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid?
The InChIKey is HEISAJASTKGDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-21-9-7-8-12-25(21)30-29(37)31-26-14-13-24(19-27(26)38-3)33(22(2)34)18-17-32(16-15-28(35)36)20-23-10-5-4-6-11-23/h4-14,19H,15-18,20H2,1-3H3,(H,35,36)(H2,30,31,37).
What are the key properties of 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid?
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid is sourced from PubChem (CID 70086991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).