(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid

C19H19NO5 — CID 70138871

IUPAC(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H19NO5/c21-17(22)11-10-13-6-8-14(9-7-13)12-16(19(24)25)20-18(23)15-4-2-1-3-5-15/h1-9,16H,10-12H2,(H,20,23)(H,21,22)(H,24,25)/t16-/m0/s1
InChIKeyMVKAOUUEZMLZSY-INIZCTEOSA-N
MW341.36 g/mol
LogP2.13
Rot. Bonds8

About (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid

(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid (PubChem CID 70138871) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
PubChem CID70138871
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H19NO5/c21-17(22)11-10-13-6-8-14(9-7-13)12-16(19(24)25)20-18(23)15-4-2-1-3-5-15/h1-9,16H,10-12H2,(H,20,23)(H,21,22)(H,24,25)/t16-/m0/s1
InChIKeyMVKAOUUEZMLZSY-INIZCTEOSA-N
XLogP2.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
4-[(2R)-2-benzamido-5-carboxy-3-oxopentyl]benzoic acid
CID 70519317
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
CID 162115556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid (CID 70138871) is (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid?
The InChIKey is MVKAOUUEZMLZSY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO5/c21-17(22)11-10-13-6-8-14(9-7-13)12-16(19(24)25)20-18(23)15-4-2-1-3-5-15/h1-9,16H,10-12H2,(H,20,23)(H,21,22)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid?
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 70138871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).