4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid

C25H34N4O5 — CID 70077931

IUPAC4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid
SMILESCOc1cc(C(CCN(C)CCCC(=O)O)NC(C)=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C25H34N4O5/c1-17-8-5-6-9-20(17)27-25(33)28-22-12-11-19(16-23(22)34-4)21(26-18(2)30)13-15-29(3)14-7-10-24(31)32/h5-6,8-9,11-12,16,21H,7,10,13-15H2,1-4H3,(H,26,30)(H,31,32)(H2,27,28,33)
InChIKeyOICAKPLYHYAETJ-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.01
Rot. Bonds12

About 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid

4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid (PubChem CID 70077931) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid
PubChem CID70077931
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid
SMILESCOc1cc(C(CCN(C)CCCC(=O)O)NC(C)=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C25H34N4O5/c1-17-8-5-6-9-20(17)27-25(33)28-22-12-11-19(16-23(22)34-4)21(26-18(2)30)13-15-29(3)14-7-10-24(31)32/h5-6,8-9,11-12,16,21H,7,10,13-15H2,1-4H3,(H,26,30)(H,31,32)(H2,27,28,33)
InChIKeyOICAKPLYHYAETJ-UHFFFAOYSA-N
XLogP4.01
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid with MolForge

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Related Compounds

3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid
CID 70086994
3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
CID 70087984
3-[[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-methylamino]propanoic acid
CID 70088560
2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
CID 70073740
2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid
CID 57075943
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70088376
3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid
CID 57031354
4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994192
3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
CID 18404668
3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 70086900
5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid
CID 18404517
4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid
CID 57296803

Frequently Asked Questions

What is the IUPAC name of 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid (CID 70077931) is 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid is COc1cc(C(CCN(C)CCCC(=O)O)NC(C)=O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid?
The InChIKey is OICAKPLYHYAETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-17-8-5-6-9-20(17)27-25(33)28-22-12-11-19(16-23(22)34-4)21(26-18(2)30)13-15-29(3)14-7-10-24(31)32/h5-6,8-9,11-12,16,21H,7,10,13-15H2,1-4H3,(H,26,30)(H,31,32)(H2,27,28,33).
What are the key properties of 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid?
4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid is sourced from PubChem (CID 70077931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).