methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C23H21ClN2O4 — CID 132537455

IUPACmethyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1cccc(-c2ccc(Cl)nc2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H21ClN2O4/c1-29-22(27)20(26-23(28)30-15-16-6-3-2-4-7-16)13-17-8-5-9-18(12-17)19-10-11-21(24)25-14-19/h2-12,14,20H,13,15H2,1H3,(H,26,28)
InChIKeyYNPIFFYSYJCZQX-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.41
Rot. Bonds7

About methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 132537455) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID132537455
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Namemethyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1cccc(-c2ccc(Cl)nc2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H21ClN2O4/c1-29-22(27)20(26-23(28)30-15-16-6-3-2-4-7-16)13-17-8-5-9-18(12-17)19-10-11-21(24)25-14-19/h2-12,14,20H,13,15H2,1H3,(H,26,28)
InChIKeyYNPIFFYSYJCZQX-UHFFFAOYSA-N
XLogP4.41
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 132537455) is methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(Cc1cccc(-c2ccc(Cl)nc2)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YNPIFFYSYJCZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-29-22(27)20(26-23(28)30-15-16-6-3-2-4-7-16)13-17-8-5-9-18(12-17)19-10-11-21(24)25-14-19/h2-12,14,20H,13,15H2,1H3,(H,26,28).
What are the key properties of methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 424.88 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 132537455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).