4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid

C18H17NO4 — CID 124626878

IUPAC4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C18H17NO4/c20-17(16-15-4-2-1-3-13(15)9-10-23-16)19-11-12-5-7-14(8-6-12)18(21)22/h1-8,16H,9-11H2,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyCYRWPBZHZBXKHA-INIZCTEOSA-N
MW311.34 g/mol
LogP2.32
Rot. Bonds4

About 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid

4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 124626878) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
PubChem CID124626878
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C18H17NO4/c20-17(16-15-4-2-1-3-13(15)9-10-23-16)19-11-12-5-7-14(8-6-12)18(21)22/h1-8,16H,9-11H2,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyCYRWPBZHZBXKHA-INIZCTEOSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid
CID 124684427
2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99774704
N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 114383356
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
CID 119994982
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543
N-[3-(2,3-dihydroindol-1-yl)propyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 102560490
3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
CID 81064141
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid (CID 124626878) is 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)[C@H]2OCCc3ccccc32)cc1.
What is the InChIKey of 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CYRWPBZHZBXKHA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO4/c20-17(16-15-4-2-1-3-13(15)9-10-23-16)19-11-12-5-7-14(8-6-12)18(21)22/h1-8,16H,9-11H2,(H,19,20)(H,21,22)/t16-/m0/s1.
What are the key properties of 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid?
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 124626878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).