3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid

C14H20N2O4 — CID 64699727

IUPAC3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(N(C)C(=O)NC(C)(C)CC(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-14(2,9-12(17)18)15-13(19)16(3)10-5-7-11(20-4)8-6-10/h5-8H,9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyBRJBKSNPTFTLDS-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.09
Rot. Bonds5

About 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid

3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 64699727) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID64699727
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(N(C)C(=O)NC(C)(C)CC(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-14(2,9-12(17)18)15-13(19)16(3)10-5-7-11(20-4)8-6-10/h5-8H,9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyBRJBKSNPTFTLDS-UHFFFAOYSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
3-methoxy-4-[[(4-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 103159199
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
4-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 62050050
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
2-[carboxymethyl-[(4-methoxyphenyl)-methylcarbamoyl]amino]acetic acid
CID 63644464
3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701
N-(4-methoxyphenyl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605370
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 62001738
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 64699727) is 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid is COc1ccc(N(C)C(=O)NC(C)(C)CC(=O)O)cc1.
What is the InChIKey of 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is BRJBKSNPTFTLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,9-12(17)18)15-13(19)16(3)10-5-7-11(20-4)8-6-10/h5-8H,9H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid?
3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64699727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).