propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C20H29N3O5 — CID 142090678

IUPACpropan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C20H29N3O5/c1-5-9-15(21-4)18(25)19(26)22-12-16(24)23-17(20(27)28-13(2)3)14-10-7-6-8-11-14/h6-8,10-11,13,15,17,21H,5,9,12H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyNDXXTRACDAMELD-UHFFFAOYSA-N
MW391.47 g/mol
LogP0.87
Rot. Bonds11

About propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 142090678) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
PubChem CID142090678
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Namepropan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
SMILESCCCC(NC)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C20H29N3O5/c1-5-9-15(21-4)18(25)19(26)22-12-16(24)23-17(20(27)28-13(2)3)14-10-7-6-8-11-14/h6-8,10-11,13,15,17,21H,5,9,12H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyNDXXTRACDAMELD-UHFFFAOYSA-N
XLogP0.87
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-6,6-difluoro-3-(methylamino)-2-oxohexanamide
CID 143315083
3-amino-2-oxo-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 70315122
N-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-2-hydroxy-3-(methylamino)hexanamide
CID 142110705
3-amino-5-methyl-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxohexanamide
CID 70315104
(E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide
CID 59918527
phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 59978696
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 58785909
(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide
CID 91324274
2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid
CID 58786026

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The IUPAC name of propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 142090678) is propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The canonical SMILES for propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
The InChIKey is NDXXTRACDAMELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-5-9-15(21-4)18(25)19(26)22-12-16(24)23-17(20(27)28-13(2)3)14-10-7-6-8-11-14/h6-8,10-11,13,15,17,21H,5,9,12H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?
propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 391.47 g/mol, XLogP of 0.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 142090678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).