4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid

C19H30N2O4 — CID 122028284

IUPAC4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCOC(CNC(=O)NC(CCC(=O)O)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-19(2,3)16(25-4)13-20-18(24)21-15(10-11-17(22)23)12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,22,23)(H2,20,21,24)
InChIKeySEJHUMNUCIPFJM-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.82
Rot. Bonds9

About 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid

4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122028284) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid
PubChem CID122028284
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCOC(CNC(=O)NC(CCC(=O)O)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-19(2,3)16(25-4)13-20-18(24)21-15(10-11-17(22)23)12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,22,23)(H2,20,21,24)
InChIKeySEJHUMNUCIPFJM-UHFFFAOYSA-N
XLogP2.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid
CID 122004564
4-[(3-hydroxy-2,2,4-trimethylpentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028274
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea
CID 110007149
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[[2-(4-fluorophenyl)-2-hydroxypropyl]carbamoylamino]-5-phenylpentanoic acid
CID 122028240
5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
CID 122028015
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
4-(4-methylpent-3-enylcarbamoylamino)-5-phenylpentanoic acid
CID 122011533
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid (CID 122028284) is 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid is COC(CNC(=O)NC(CCC(=O)O)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is SEJHUMNUCIPFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)16(25-4)13-20-18(24)21-15(10-11-17(22)23)12-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid?
4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 350.46 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122028284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).