(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C13H17NO4 — CID 54080128

IUPAC(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCN(C(C)=O)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-14(9(2)15)12(13(17)18)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyMMMXTIGUJCCXJI-LBPRGKRZSA-N
MW251.28 g/mol
LogP1.26
Rot. Bonds5

About (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 54080128) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID54080128
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCN(C(C)=O)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-14(9(2)15)12(13(17)18)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyMMMXTIGUJCCXJI-LBPRGKRZSA-N
XLogP1.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
2-[cyclohexyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174492426
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905
(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propanamide
CID 70366423
(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 139586870
2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 139433016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 54080128) is (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid is CCN(C(C)=O)[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is MMMXTIGUJCCXJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-14(9(2)15)12(13(17)18)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 54080128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).