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

C16H24N2O3 — CID 61204814

IUPAC4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1ccccc1CNC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C16H24N2O3/c1-12(2)18(10-6-9-15(19)20)16(21)17-11-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyGPACHSPRIVNWNP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.78
Rot. Bonds7

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

4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 61204814) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
PubChem CID61204814
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1ccccc1CNC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C16H24N2O3/c1-12(2)18(10-6-9-15(19)20)16(21)17-11-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyGPACHSPRIVNWNP-UHFFFAOYSA-N
XLogP2.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 114701344
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 115991292
4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106037879
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61200589
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106005647
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 61190416
3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61411468
3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea
CID 108897239
1-methyl-3-[(2-methylphenyl)methyl]-1-(1-phenylethyl)urea
CID 86914055
2-[(2-methylphenyl)methylcarbamoyl-propylamino]acetic acid
CID 54978487
2-[ethyl-[(2-methylphenyl)methylcarbamoyl]amino]acetic acid
CID 61205004

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid (CID 61204814) is 4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid is Cc1ccccc1CNC(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is GPACHSPRIVNWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)18(10-6-9-15(19)20)16(21)17-11-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 61204814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).