2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid

C24H30N2O5 — CID 70087236

IUPAC2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(NC(=O)c2ccc(C(CNC(CC(C)C)C(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C24H30N2O5/c1-14(2)9-21(24(30)31)25-13-20(23(28)29)17-5-7-18(8-6-17)22(27)26-19-11-15(3)10-16(4)12-19/h5-8,10-12,14,20-21,25H,9,13H2,1-4H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyZGGJCNPFWIAWMI-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.81
Rot. Bonds10

About 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid

2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 70087236) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid
PubChem CID70087236
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(NC(=O)c2ccc(C(CNC(CC(C)C)C(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C24H30N2O5/c1-14(2)9-21(24(30)31)25-13-20(23(28)29)17-5-7-18(8-6-17)22(27)26-19-11-15(3)10-16(4)12-19/h5-8,10-12,14,20-21,25H,9,13H2,1-4H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyZGGJCNPFWIAWMI-UHFFFAOYSA-N
XLogP3.81
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085119
2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70084937
4-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120516103
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161
2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085837
N-(3,5-dimethylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 51179788
2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 70086148
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591647
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
N-(3,5-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309070
2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid
CID 70085841

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid (CID 70087236) is 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid is Cc1cc(C)cc(NC(=O)c2ccc(C(CNC(CC(C)C)C(=O)O)C(=O)O)cc2)c1.
What is the InChIKey of 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is ZGGJCNPFWIAWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-14(2)9-21(24(30)31)25-13-20(23(28)29)17-5-7-18(8-6-17)22(27)26-19-11-15(3)10-16(4)12-19/h5-8,10-12,14,20-21,25H,9,13H2,1-4H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70087236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).