(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid

C25H26N2O7 — CID 174670536

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H15NO4.C9H11NO3/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-9,14,18H,10H2,(H,17,19)(H,20,21);1-4,8,11H,5,10H2,(H,12,13)/t14-;8-/m00/s1
InChIKeyVQECBYJTTDBRRL-QHVORSOKSA-N
MW466.49 g/mol
LogP2.16
Rot. Bonds8

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 174670536) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
PubChem CID174670536
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H15NO4.C9H11NO3/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-9,14,18H,10H2,(H,17,19)(H,20,21);1-4,8,11H,5,10H2,(H,12,13)/t14-;8-/m00/s1
InChIKeyVQECBYJTTDBRRL-QHVORSOKSA-N
XLogP2.16
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 52.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid (CID 174670536) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is VQECBYJTTDBRRL-QHVORSOKSA-N. The full InChI is InChI=1S/C16H15NO4.C9H11NO3/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-9,14,18H,10H2,(H,17,19)(H,20,21);1-4,8,11H,5,10H2,(H,12,13)/t14-;8-/m00/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 466.49 g/mol, XLogP of 2.16, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 174670536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).