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[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C21H24ClN3O4 — CID 7616763

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H24ClN3O4/c1-13(2)18(25-21(28)24-16-9-5-4-6-10-16)20(27)29-14(3)19(26)23-17-11-7-8-15(22)12-17/h4-14,18H,1-3H3,(H,23,26)(H2,24,25,28)/t14-,18+/m1/s1
InChIKeyMIUKQDQXTQAYBR-KDOFPFPSSA-N
MW417.89 g/mol
LogP4.06
Rot. Bonds7

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7616763) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7616763
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H24ClN3O4/c1-13(2)18(25-21(28)24-16-9-5-4-6-10-16)20(27)29-14(3)19(26)23-17-11-7-8-15(22)12-17/h4-14,18H,1-3H3,(H,23,26)(H2,24,25,28)/t14-,18+/m1/s1
InChIKeyMIUKQDQXTQAYBR-KDOFPFPSSA-N
XLogP4.06
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7616763) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is MIUKQDQXTQAYBR-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-13(2)18(25-21(28)24-16-9-5-4-6-10-16)20(27)29-14(3)19(26)23-17-11-7-8-15(22)12-17/h4-14,18H,1-3H3,(H,23,26)(H2,24,25,28)/t14-,18+/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 417.89 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7616763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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