[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate

C18H19ClN2O3 — CID 7227874

IUPAC[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
SMILESC[C@H](OC(=O)C[C@@H](C)c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H19ClN2O3/c1-12(14-6-4-3-5-7-14)10-17(22)24-13(2)18(23)21-16-9-8-15(19)11-20-16/h3-9,11-13H,10H2,1-2H3,(H,20,21,23)/t12-,13+/m1/s1
InChIKeyQCNMWGQTIURRLE-OLZOCXBDSA-N
MW346.81 g/mol
LogP3.80
Rot. Bonds6

About [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate (PubChem CID 7227874) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
PubChem CID7227874
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
SMILESC[C@H](OC(=O)C[C@@H](C)c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H19ClN2O3/c1-12(14-6-4-3-5-7-14)10-17(22)24-13(2)18(23)21-16-9-8-15(19)11-20-16/h3-9,11-13H,10H2,1-2H3,(H,20,21,23)/t12-,13+/m1/s1
InChIKeyQCNMWGQTIURRLE-OLZOCXBDSA-N
XLogP3.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 41044858
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821819
(3R)-N-(5-chloro-2-pyridinyl)-3-phenylbutanamide
CID 7277749
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819689
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265912
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229608
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763681
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 7842256
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 154775288
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791568
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855516

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate?
The IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate (CID 7227874) is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate?
The canonical SMILES for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate is C[C@H](OC(=O)C[C@@H](C)c1ccccc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate?
The InChIKey is QCNMWGQTIURRLE-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(14-6-4-3-5-7-14)10-17(22)24-13(2)18(23)21-16-9-8-15(19)11-20-16/h3-9,11-13H,10H2,1-2H3,(H,20,21,23)/t12-,13+/m1/s1.
What are the key properties of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate?
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate has a molecular weight of 346.81 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate is sourced from PubChem (CID 7227874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).