[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate

C25H37N3O7S — CID 22253093

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
SMILESCC(=O)SC(C(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)OCC(=O)N(C)C)C(C)C
InChIInChI=1S/C25H37N3O7S/c1-16(2)21(36-17(3)29)22(31)27-25(4,5)24(33)26-19(23(32)35-15-20(30)28(6)7)14-34-13-18-11-9-8-10-12-18/h8-12,16,19,21H,13-15H2,1-7H3,(H,26,33)(H,27,31)
InChIKeyKFUIKACYZVPRSL-UHFFFAOYSA-N
MW523.65 g/mol
LogP1.52
Rot. Bonds13

About [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate

[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate (PubChem CID 22253093) has the molecular formula C25H37N3O7S and a molecular weight of 523.65 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
PubChem CID22253093
Molecular FormulaC25H37N3O7S
Molecular Weight523.65 g/mol
Exact Mass523.24
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
SMILESCC(=O)SC(C(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)OCC(=O)N(C)C)C(C)C
InChIInChI=1S/C25H37N3O7S/c1-16(2)21(36-17(3)29)22(31)27-25(4,5)24(33)26-19(23(32)35-15-20(30)28(6)7)14-34-13-18-11-9-8-10-12-18/h8-12,16,19,21H,13-15H2,1-7H3,(H,26,33)(H,27,31)
InChIKeyKFUIKACYZVPRSL-UHFFFAOYSA-N
XLogP1.52
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate
CID 10140880
ethyl 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-[(3-fluorophenyl)methoxy]propanoate
CID 23519203
ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
CID 23519207
ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate
CID 89020309
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22883358
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate
CID 102265739
(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid
CID 71076042

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate (CID 22253093) is [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate is CC(=O)SC(C(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)OCC(=O)N(C)C)C(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate?
The InChIKey is KFUIKACYZVPRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O7S/c1-16(2)21(36-17(3)29)22(31)27-25(4,5)24(33)26-19(23(32)35-15-20(30)28(6)7)14-34-13-18-11-9-8-10-12-18/h8-12,16,19,21H,13-15H2,1-7H3,(H,26,33)(H,27,31).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate?
[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate has a molecular weight of 523.65 g/mol, XLogP of 1.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 22253093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).