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

C19H29N3O4 — CID 8981838

IUPAC[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)CNC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C19H29N3O4/c1-12(2)11-20-17(23)14(5)26-18(24)16(13(3)4)22-19(25)21-15-9-7-6-8-10-15/h6-10,12-14,16H,11H2,1-5H3,(H,20,23)(H2,21,22,25)/t14-,16+/m1/s1
InChIKeyZSAXQRDCBVNPDX-ZBFHGGJFSA-N
MW363.46 g/mol
LogP2.54
Rot. Bonds8

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

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 8981838) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID8981838
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)CNC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C19H29N3O4/c1-12(2)11-20-17(23)14(5)26-18(24)16(13(3)4)22-19(25)21-15-9-7-6-8-10-15/h6-10,12-14,16H,11H2,1-5H3,(H,20,23)(H2,21,22,25)/t14-,16+/m1/s1
InChIKeyZSAXQRDCBVNPDX-ZBFHGGJFSA-N
XLogP2.54
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981710
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616772
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617077
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981885
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981808
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8982061
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981924
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617067
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616997
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617015

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 8981838) is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)CNC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is ZSAXQRDCBVNPDX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(2)11-20-17(23)14(5)26-18(24)16(13(3)4)22-19(25)21-15-9-7-6-8-10-15/h6-10,12-14,16H,11H2,1-5H3,(H,20,23)(H2,21,22,25)/t14-,16+/m1/s1.
What are the key properties of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 363.46 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 8981838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).