2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid

C16H24N2O4 — CID 89485002

IUPAC2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)18(5)13-8-6-12(7-9-13)10-17(4)11-14(19)20/h6-9H,10-11H2,1-5H3,(H,19,20)
InChIKeyJNPQTOPFVAECHV-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.57
Rot. Bonds5

About 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid

2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid (PubChem CID 89485002) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid
PubChem CID89485002
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)18(5)13-8-6-12(7-9-13)10-17(4)11-14(19)20/h6-9H,10-11H2,1-5H3,(H,19,20)
InChIKeyJNPQTOPFVAECHV-UHFFFAOYSA-N
XLogP2.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]acetic acid
CID 10730397
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
2-[(4-hydroxyphenyl)methyl-methylamino]acetic acid
CID 65056465
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
tert-butyl N-(4-but-1-en-2-ylphenyl)-N-methylcarbamate
CID 145420366
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
tert-butyl N-methyl-N-phenylcarbamate;chloro(diethyl)alumane
CID 174369675
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852
tert-butyl N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 162689282

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid (CID 89485002) is 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid is CN(CC(=O)O)Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid?
The InChIKey is JNPQTOPFVAECHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)18(5)13-8-6-12(7-9-13)10-17(4)11-14(19)20/h6-9H,10-11H2,1-5H3,(H,19,20).
What are the key properties of 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid?
2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid has a molecular weight of 308.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89485002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).