(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate

C35H43N3O12 — CID 159179016

IUPAC(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
SMILESCC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O.COC(=O)C(Cc1cccc(O)c1)NC(C)=O.COC(=O)[C@@H](Cc1cccc(O)c1)NC(C)=O
InChIInChI=1S/2C12H15NO4.C11H13NO4/c2*1-8(14)13-11(12(16)17-2)7-9-4-3-5-10(15)6-9;1-7(13)12-10(11(15)16)6-8-3-2-4-9(14)5-8/h2*3-6,11,15H,7H2,1-2H3,(H,13,14);2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t11-;;10-/m1.0/s1
InChIKeyKMQMDRMRRTVKLO-CPTAUMIWSA-N
MW697.74 g/mol
LogP1.75
Rot. Bonds12

About (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate

(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate (PubChem CID 159179016) has the molecular formula C35H43N3O12 and a molecular weight of 697.74 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
PubChem CID159179016
Molecular FormulaC35H43N3O12
Molecular Weight697.74 g/mol
Exact Mass697.28
IUPAC Name(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
SMILESCC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O.COC(=O)C(Cc1cccc(O)c1)NC(C)=O.COC(=O)[C@@H](Cc1cccc(O)c1)NC(C)=O
InChIInChI=1S/2C12H15NO4.C11H13NO4/c2*1-8(14)13-11(12(16)17-2)7-9-4-3-5-10(15)6-9;1-7(13)12-10(11(15)16)6-8-3-2-4-9(14)5-8/h2*3-6,11,15H,7H2,1-2H3,(H,13,14);2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t11-;;10-/m1.0/s1
InChIKeyKMQMDRMRRTVKLO-CPTAUMIWSA-N
XLogP1.75
TPSA237.89 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.74
LogP ≤ 51.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)
CID 159994995
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate (CID 159179016) is (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate is CC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O.COC(=O)C(Cc1cccc(O)c1)NC(C)=O.COC(=O)[C@@H](Cc1cccc(O)c1)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate?
The InChIKey is KMQMDRMRRTVKLO-CPTAUMIWSA-N. The full InChI is InChI=1S/2C12H15NO4.C11H13NO4/c2*1-8(14)13-11(12(16)17-2)7-9-4-3-5-10(15)6-9;1-7(13)12-10(11(15)16)6-8-3-2-4-9(14)5-8/h2*3-6,11,15H,7H2,1-2H3,(H,13,14);2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t11-;;10-/m1.0/s1.
What are the key properties of (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate?
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate has a molecular weight of 697.74 g/mol, XLogP of 1.75, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 159179016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).