(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid

C23H22ClN3O8 — CID 68819876

IUPAC(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid
SMILESO=C1CC[C@@H](C(=O)NC[C@H](NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)O1
InChIInChI=1S/C23H22ClN3O8/c24-16-9-13(20(30)25-10-12-2-1-3-14(28)8-12)4-5-15(16)21(31)27-17(23(33)34)11-26-22(32)18-6-7-19(29)35-18/h1-5,8-9,17-18,28H,6-7,10-11H2,(H,25,30)(H,26,32)(H,27,31)(H,33,34)/t17-,18-/m0/s1
InChIKeyAWCWXMABJNESGX-ROUUACIJSA-N
MW503.90 g/mol
LogP0.98
Rot. Bonds9

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid (PubChem CID 68819876) has the molecular formula C23H22ClN3O8 and a molecular weight of 503.90 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid
PubChem CID68819876
Molecular FormulaC23H22ClN3O8
Molecular Weight503.90 g/mol
Exact Mass503.11
IUPAC Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid
SMILESO=C1CC[C@@H](C(=O)NC[C@H](NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)O1
InChIInChI=1S/C23H22ClN3O8/c24-16-9-13(20(30)25-10-12-2-1-3-14(28)8-12)4-5-15(16)21(31)27-17(23(33)34)11-26-22(32)18-6-7-19(29)35-18/h1-5,8-9,17-18,28H,6-7,10-11H2,(H,25,30)(H,26,32)(H,27,31)(H,33,34)/t17-,18-/m0/s1
InChIKeyAWCWXMABJNESGX-ROUUACIJSA-N
XLogP0.98
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid (CID 68819876) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid is O=C1CC[C@@H](C(=O)NC[C@H](NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)O1.
What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid?
The InChIKey is AWCWXMABJNESGX-ROUUACIJSA-N. The full InChI is InChI=1S/C23H22ClN3O8/c24-16-9-13(20(30)25-10-12-2-1-3-14(28)8-12)4-5-15(16)21(31)27-17(23(33)34)11-26-22(32)18-6-7-19(29)35-18/h1-5,8-9,17-18,28H,6-7,10-11H2,(H,25,30)(H,26,32)(H,27,31)(H,33,34)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid?
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid has a molecular weight of 503.90 g/mol, XLogP of 0.98, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68819876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).