ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

C20H30N4O9S — CID 67042434

IUPACethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCCOC(=O)CN(C)C(=O)[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O9S/c1-7-32-17(25)13-22(5)18(26)14(21-19(27)33-20(2,3)4)12-23(6)34(30,31)16-11-9-8-10-15(16)24(28)29/h8-11,14H,7,12-13H2,1-6H3,(H,21,27)/t14-/m0/s1
InChIKeyBZICCKRVRPXGPW-AWEZNQCLSA-N
MW502.55 g/mol
LogP1.13
Rot. Bonds10

About ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (PubChem CID 67042434) has the molecular formula C20H30N4O9S and a molecular weight of 502.55 g/mol. Its IUPAC name is ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
PubChem CID67042434
Molecular FormulaC20H30N4O9S
Molecular Weight502.55 g/mol
Exact Mass502.17
IUPAC Nameethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCCOC(=O)CN(C)C(=O)[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O9S/c1-7-32-17(25)13-22(5)18(26)14(21-19(27)33-20(2,3)4)12-23(6)34(30,31)16-11-9-8-10-15(16)24(28)29/h8-11,14H,7,12-13H2,1-6H3,(H,21,27)/t14-/m0/s1
InChIKeyBZICCKRVRPXGPW-AWEZNQCLSA-N
XLogP1.13
TPSA165.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate
CID 67446060
ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate
CID 126656964
ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 162411572
4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 19082791
ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate
CID 12042648
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate
CID 87246456
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (CID 67042434) is ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is CCOC(=O)CN(C)C(=O)[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The InChIKey is BZICCKRVRPXGPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30N4O9S/c1-7-32-17(25)13-22(5)18(26)14(21-19(27)33-20(2,3)4)12-23(6)34(30,31)16-11-9-8-10-15(16)24(28)29/h8-11,14H,7,12-13H2,1-6H3,(H,21,27)/t14-/m0/s1.
What are the key properties of ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate has a molecular weight of 502.55 g/mol, XLogP of 1.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is sourced from PubChem (CID 67042434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).