2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid

C13H18N2O4 — CID 84746870

IUPAC2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid
SMILESCC(=O)NC(C)CNC(C(=O)O)c1cccc(O)c1
InChIInChI=1S/C13H18N2O4/c1-8(15-9(2)16)7-14-12(13(18)19)10-4-3-5-11(17)6-10/h3-6,8,12,14,17H,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyNLMRSRLLKWOJDF-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.63
Rot. Bonds6

About 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid

2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid (PubChem CID 84746870) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid
PubChem CID84746870
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid
SMILESCC(=O)NC(C)CNC(C(=O)O)c1cccc(O)c1
InChIInChI=1S/C13H18N2O4/c1-8(15-9(2)16)7-14-12(13(18)19)10-4-3-5-11(17)6-10/h3-6,8,12,14,17H,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyNLMRSRLLKWOJDF-UHFFFAOYSA-N
XLogP0.63
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxyphenyl)-2-[(4-methylphenyl)methylamino]acetic acid
CID 84746836
2-(butan-2-ylamino)-N-[1-(3-hydroxyphenyl)ethyl]acetamide
CID 54925343
(2R)-2-(3-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 11086585
2-acetamido-3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propanoic acid
CID 81372439
2-acetamido-3-[1-(3-chlorophenyl)ethylamino]propanoic acid
CID 64583466
2-(3-hydroxyphenyl)-2-(pyridin-2-ylmethylamino)acetic acid
CID 84746841
3-fluoro-2-(3-hydroxyphenyl)butanoic acid
CID 105451302
2-(3-hydroxyphenyl)-3-(methylamino)propanoic acid
CID 117243248
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetic acid
CID 66190099
[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101
3-[1-(hydroxyamino)ethyl]phenol
CID 82684421
2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid
CID 84747295

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid?
The IUPAC name of 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid (CID 84746870) is 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid is CC(=O)NC(C)CNC(C(=O)O)c1cccc(O)c1.
What is the InChIKey of 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid?
The InChIKey is NLMRSRLLKWOJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(15-9(2)16)7-14-12(13(18)19)10-4-3-5-11(17)6-10/h3-6,8,12,14,17H,7H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid?
2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid has a molecular weight of 266.30 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidopropylamino)-2-(3-hydroxyphenyl)acetic acid is sourced from PubChem (CID 84746870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).