methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate

C24H43N3O6S — CID 123878908

IUPACmethyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate
SMILESCCCC(=O)N(C)C(CSCCC(=O)OC)C(=O)N(C)C(C=O)(CC(C)C)NC(C=O)C(C)C
InChIInChI=1S/C24H43N3O6S/c1-9-10-21(30)26(6)20(15-34-12-11-22(31)33-8)23(32)27(7)24(16-29,13-17(2)3)25-19(14-28)18(4)5/h14,16-20,25H,9-13,15H2,1-8H3
InChIKeyGVAXHEJDZSRLQU-UHFFFAOYSA-N
MW501.69 g/mol
LogP2.12
Rot. Bonds17

About methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate

methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate (PubChem CID 123878908) has the molecular formula C24H43N3O6S and a molecular weight of 501.69 g/mol. Its IUPAC name is methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate
PubChem CID123878908
Molecular FormulaC24H43N3O6S
Molecular Weight501.69 g/mol
Exact Mass501.29
IUPAC Namemethyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate
SMILESCCCC(=O)N(C)C(CSCCC(=O)OC)C(=O)N(C)C(C=O)(CC(C)C)NC(C=O)C(C)C
InChIInChI=1S/C24H43N3O6S/c1-9-10-21(30)26(6)20(15-34-12-11-22(31)33-8)23(32)27(7)24(16-29,13-17(2)3)25-19(14-28)18(4)5/h14,16-20,25H,9-13,15H2,1-8H3
InChIKeyGVAXHEJDZSRLQU-UHFFFAOYSA-N
XLogP2.12
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate with MolForge

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Related Compounds

N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide
CID 130181734
N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide
CID 123648667
(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide
CID 118889759
methyl 3-[[1-(dimethylamino)-1-oxopropan-2-yl]-ethylamino]propanoate
CID 55208158
methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate
CID 115907421
methyl 4,4-difluoro-6-methylheptanoate
CID 59459061
methyl 3-octadecylsulfanylpropanoate
CID 13036424
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide
CID 129027932
methyl 3-[ethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 62026047
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate (CID 123878908) is methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate is CCCC(=O)N(C)C(CSCCC(=O)OC)C(=O)N(C)C(C=O)(CC(C)C)NC(C=O)C(C)C.
What is the InChIKey of methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate?
The InChIKey is GVAXHEJDZSRLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O6S/c1-9-10-21(30)26(6)20(15-34-12-11-22(31)33-8)23(32)27(7)24(16-29,13-17(2)3)25-19(14-28)18(4)5/h14,16-20,25H,9-13,15H2,1-8H3.
What are the key properties of methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate?
methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate has a molecular weight of 501.69 g/mol, XLogP of 2.12, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 123878908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).