4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid

C22H27N3O4 — CID 122075451

IUPAC4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
SMILESCC(C)C(=O)Nc1cccc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-15(2)21(28)23-17-9-6-10-18(14-17)24-22(29)25-19(11-12-20(26)27)13-16-7-4-3-5-8-16/h3-10,14-15,19H,11-13H2,1-2H3,(H,23,28)(H,26,27)(H2,24,25,29)
InChIKeyQQMLLXCVPHYBLK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.88
Rot. Bonds9

About 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid

4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122075451) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
PubChem CID122075451
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
SMILESCC(C)C(=O)Nc1cccc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-15(2)21(28)23-17-9-6-10-18(14-17)24-22(29)25-19(11-12-20(26)27)13-16-7-4-3-5-8-16/h3-10,14-15,19H,11-13H2,1-2H3,(H,23,28)(H,26,27)(H2,24,25,29)
InChIKeyQQMLLXCVPHYBLK-UHFFFAOYSA-N
XLogP3.88
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122090873
5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
CID 122085886
4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088165
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122077963
4-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122092058
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(3-fluoro-4-methylsulfinylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122085643
N-[3-(benzylcarbamoylamino)phenyl]-2-methylpropanamide
CID 38884339
4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088999
4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid
CID 120547125
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid (CID 122075451) is 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid is CC(C)C(=O)Nc1cccc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)c1.
What is the InChIKey of 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is QQMLLXCVPHYBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15(2)21(28)23-17-9-6-10-18(14-17)24-22(29)25-19(11-12-20(26)27)13-16-7-4-3-5-8-16/h3-10,14-15,19H,11-13H2,1-2H3,(H,23,28)(H,26,27)(H2,24,25,29).
What are the key properties of 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid?
4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122075451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).