(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate

C25H28N4O10S2 — CID 21122114

IUPAC(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
SMILESCSCC[C@H](NC(=O)CC(=O)N[C@@H](CCSC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28N4O10S2/c1-40-13-11-20(24(32)38-18-7-3-16(4-8-18)28(34)35)26-22(30)15-23(31)27-21(12-14-41-2)25(33)39-19-9-5-17(6-10-19)29(36)37/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)(H,27,31)/t20-,21-/m0/s1
InChIKeyIEQBPFRDKNVLGN-SFTDATJTSA-N
MW608.65 g/mol
LogP2.88
Rot. Bonds16

About (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate

(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate (PubChem CID 21122114) has the molecular formula C25H28N4O10S2 and a molecular weight of 608.65 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
PubChem CID21122114
Molecular FormulaC25H28N4O10S2
Molecular Weight608.65 g/mol
Exact Mass608.12
IUPAC Name(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
SMILESCSCC[C@H](NC(=O)CC(=O)N[C@@H](CCSC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28N4O10S2/c1-40-13-11-20(24(32)38-18-7-3-16(4-8-18)28(34)35)26-22(30)15-23(31)27-21(12-14-41-2)25(33)39-19-9-5-17(6-10-19)29(36)37/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)(H,27,31)/t20-,21-/m0/s1
InChIKeyIEQBPFRDKNVLGN-SFTDATJTSA-N
XLogP2.88
TPSA197.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 71396972
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
(4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate
CID 57193060
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate?
The IUPAC name of (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate (CID 21122114) is (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate.
What is the SMILES notation for (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate?
The canonical SMILES for (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate is CSCC[C@H](NC(=O)CC(=O)N[C@@H](CCSC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate?
The InChIKey is IEQBPFRDKNVLGN-SFTDATJTSA-N. The full InChI is InChI=1S/C25H28N4O10S2/c1-40-13-11-20(24(32)38-18-7-3-16(4-8-18)28(34)35)26-22(30)15-23(31)27-21(12-14-41-2)25(33)39-19-9-5-17(6-10-19)29(36)37/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)(H,27,31)/t20-,21-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate?
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate has a molecular weight of 608.65 g/mol, XLogP of 2.88, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate is sourced from PubChem (CID 21122114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).