4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid

C20H20N2O5 — CID 125150963

IUPAC4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
SMILESC[C@@H](NC(=O)CCc1ccc(C(=O)O)cc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H20N2O5/c1-12(15-7-8-17-16(10-15)22-19(24)11-27-17)21-18(23)9-4-13-2-5-14(6-3-13)20(25)26/h2-3,5-8,10,12H,4,9,11H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-/m1/s1
InChIKeyHDBGQBOVQPOKAN-GFCCVEGCSA-N
MW368.39 g/mol
LogP2.53
Rot. Bonds6

About 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid

4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid (PubChem CID 125150963) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
PubChem CID125150963
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
SMILESC[C@@H](NC(=O)CCc1ccc(C(=O)O)cc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H20N2O5/c1-12(15-7-8-17-16(10-15)22-19(24)11-27-17)21-18(23)9-4-13-2-5-14(6-3-13)20(25)26/h2-3,5-8,10,12H,4,9,11H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-/m1/s1
InChIKeyHDBGQBOVQPOKAN-GFCCVEGCSA-N
XLogP2.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 55621180
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71897538
3-(methanesulfonamido)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71896961
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97088714
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid (CID 125150963) is 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid is C[C@@H](NC(=O)CCc1ccc(C(=O)O)cc1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid?
The InChIKey is HDBGQBOVQPOKAN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12(15-7-8-17-16(10-15)22-19(24)11-27-17)21-18(23)9-4-13-2-5-14(6-3-13)20(25)26/h2-3,5-8,10,12H,4,9,11H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-/m1/s1.
What are the key properties of 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid?
4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid is sourced from PubChem (CID 125150963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).