[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate

C19H21ClN2O3 — CID 7594617

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc(Cl)c(N)c1)c1ccccc1
InChIInChI=1S/C19H21ClN2O3/c1-2-6-17(13-7-4-3-5-8-13)22-18(23)12-25-19(24)14-9-10-15(20)16(21)11-14/h3-5,7-11,17H,2,6,12,21H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyQULPRQNUAPSLQN-QGZVFWFLSA-N
MW360.84 g/mol
LogP3.74
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate (PubChem CID 7594617) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
PubChem CID7594617
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc(Cl)c(N)c1)c1ccccc1
InChIInChI=1S/C19H21ClN2O3/c1-2-6-17(13-7-4-3-5-8-13)22-18(23)12-25-19(24)14-9-10-15(20)16(21)11-14/h3-5,7-11,17H,2,6,12,21H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyQULPRQNUAPSLQN-QGZVFWFLSA-N
XLogP3.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7594531
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554
[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate
CID 55528564
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7519397
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519168

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate (CID 7594617) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate is CCC[C@@H](NC(=O)COC(=O)c1ccc(Cl)c(N)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is QULPRQNUAPSLQN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-2-6-17(13-7-4-3-5-8-13)22-18(23)12-25-19(24)14-9-10-15(20)16(21)11-14/h3-5,7-11,17H,2,6,12,21H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 360.84 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7594617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).