3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid

C19H18N2O5 — CID 2231825

IUPAC3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CCCO3)c2)c1
InChIInChI=1S/C19H18N2O5/c22-17(12-4-1-5-13(10-12)19(24)25)20-14-6-2-7-15(11-14)21-18(23)16-8-3-9-26-16/h1-2,4-7,10-11,16H,3,8-9H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyKFCQADYFMHHBFL-INIZCTEOSA-N
MW354.36 g/mol
LogP2.75
Rot. Bonds5

About 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid

3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid (PubChem CID 2231825) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid
PubChem CID2231825
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CCCO3)c2)c1
InChIInChI=1S/C19H18N2O5/c22-17(12-4-1-5-13(10-12)19(24)25)20-14-6-2-7-15(11-14)21-18(23)16-8-3-9-26-16/h1-2,4-7,10-11,16H,3,8-9H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyKFCQADYFMHHBFL-INIZCTEOSA-N
XLogP2.75
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634846
(2S)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 32800947
(2R)-N-[3-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide
CID 38324677
N-[3-[(3-ethynylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42884379
(2R)-N-[3-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 32979083
(2R)-N-[3-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 94149541
(2S)-N-[4-[(3-fluorobenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 37396645
5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 893641
N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 119478775

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid (CID 2231825) is 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CCCO3)c2)c1.
What is the InChIKey of 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid?
The InChIKey is KFCQADYFMHHBFL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-17(12-4-1-5-13(10-12)19(24)25)20-14-6-2-7-15(11-14)21-18(23)16-8-3-9-26-16/h1-2,4-7,10-11,16H,3,8-9H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1.
What are the key properties of 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid?
3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2231825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).