methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate

C16H21N3O6S — CID 51065010

IUPACmethyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O6S/c1-25-16(22)13(8-10-26-2)18-14(20)7-9-17-15(21)11-3-5-12(6-4-11)19(23)24/h3-6,13H,7-10H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyVKIZFGFKEYIXBF-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.13
Rot. Bonds10

About methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate

methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate (PubChem CID 51065010) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
PubChem CID51065010
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Namemethyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O6S/c1-25-16(22)13(8-10-26-2)18-14(20)7-9-17-15(21)11-3-5-12(6-4-11)19(23)24/h3-6,13H,7-10H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyVKIZFGFKEYIXBF-UHFFFAOYSA-N
XLogP1.13
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate
CID 51065009
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 71396972
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate (CID 51065010) is methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate is COC(=O)C(CCSC)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate?
The InChIKey is VKIZFGFKEYIXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-25-16(22)13(8-10-26-2)18-14(20)7-9-17-15(21)11-3-5-12(6-4-11)19(23)24/h3-6,13H,7-10H2,1-2H3,(H,17,21)(H,18,20).
What are the key properties of methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate?
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate has a molecular weight of 383.43 g/mol, XLogP of 1.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate is sourced from PubChem (CID 51065010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).