4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid

C16H24N2O3 — CID 114484567

IUPAC4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1cc(C(N)=O)ccc1CN(CCCC(=O)O)C(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)18(8-4-5-15(19)20)10-14-7-6-13(16(17)21)9-12(14)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,17,21)(H,19,20)
InChIKeyUTQIDKGNSOZIEK-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.17
Rot. Bonds8

About 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid

4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 114484567) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid
PubChem CID114484567
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1cc(C(N)=O)ccc1CN(CCCC(=O)O)C(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)18(8-4-5-15(19)20)10-14-7-6-13(16(17)21)9-12(14)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,17,21)(H,19,20)
InChIKeyUTQIDKGNSOZIEK-UHFFFAOYSA-N
XLogP2.17
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482548
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzamide
CID 114484817
5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid
CID 59419163
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833315
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
4-(4-carbamoyl-3-methyl-N-propan-2-ylanilino)butanoic acid
CID 81273386
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid (CID 114484567) is 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid is Cc1cc(C(N)=O)ccc1CN(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is UTQIDKGNSOZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)18(8-4-5-15(19)20)10-14-7-6-13(16(17)21)9-12(14)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,17,21)(H,19,20).
What are the key properties of 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid?
4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 114484567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).