2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid

C16H24N2O3 — CID 103262777

IUPAC2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid
SMILESCC(NCc1ccc(CC(=O)O)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(15(21)18-16(2,3)4)17-10-13-7-5-12(6-8-13)9-14(19)20/h5-8,11,17H,9-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyIXCUIWJTXLRUDE-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.71
Rot. Bonds6

About 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid

2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid (PubChem CID 103262777) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid
PubChem CID103262777
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid
SMILESCC(NCc1ccc(CC(=O)O)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(15(21)18-16(2,3)4)17-10-13-7-5-12(6-8-13)9-14(19)20/h5-8,11,17H,9-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyIXCUIWJTXLRUDE-UHFFFAOYSA-N
XLogP1.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(4-methylphenyl)methylamino]propanamide
CID 43087569
N-tert-butyl-2-[(4-trimethylsilylphenyl)methylamino]propanamide
CID 103438042
N-tert-butyl-2-[(3,4-dibromophenyl)methylamino]propanamide
CID 115693123
N-tert-butyl-2-[(4-propoxyphenyl)methylamino]propanamide
CID 115588909
N-tert-butyl-2-(naphthalen-1-ylmethylamino)propanamide
CID 62050441
N-tert-butyl-2-[(3,5-difluorophenyl)methylamino]propanamide
CID 115579695
N-tert-butyl-2-(pyrimidin-5-ylmethylamino)propanamide
CID 112688824
N-tert-butyl-2-[[3-(methoxymethyl)phenyl]methylamino]propanamide
CID 61003389
2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid
CID 103265798
2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
CID 103252197
2-[(4-tert-butylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115750730
N-tert-butyl-2-(quinolin-6-ylmethylamino)propanamide
CID 115595956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid (CID 103262777) is 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid is CC(NCc1ccc(CC(=O)O)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid?
The InChIKey is IXCUIWJTXLRUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(15(21)18-16(2,3)4)17-10-13-7-5-12(6-8-13)9-14(19)20/h5-8,11,17H,9-10H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid?
2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid has a molecular weight of 292.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103262777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).