dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate

C21H21N3O10 — CID 11712600

IUPACdimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N(Cc1cccc(OC)c1)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O10/c1-32-15-6-4-5-13(9-15)12-22(18(21(27)34-3)11-19(25)33-2)20(26)16-8-7-14(23(28)29)10-17(16)24(30)31/h4-10,18H,11-12H2,1-3H3/t18-/m0/s1
InChIKeyIKJOCFLEKFBMGS-SFHVURJKSA-N
MW475.41 g/mol
LogP2.26
Rot. Bonds10

About dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate

dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate (PubChem CID 11712600) has the molecular formula C21H21N3O10 and a molecular weight of 475.41 g/mol. Its IUPAC name is dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate
PubChem CID11712600
Molecular FormulaC21H21N3O10
Molecular Weight475.41 g/mol
Exact Mass475.12
IUPAC Namedimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N(Cc1cccc(OC)c1)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O10/c1-32-15-6-4-5-13(9-15)12-22(18(21(27)34-3)11-19(25)33-2)20(26)16-8-7-14(23(28)29)10-17(16)24(30)31/h4-10,18H,11-12H2,1-3H3/t18-/m0/s1
InChIKeyIKJOCFLEKFBMGS-SFHVURJKSA-N
XLogP2.26
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate
CID 70101184
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132714501
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 2656706
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200949
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133261289
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100743726
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
(2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100500367
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200948

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate (CID 11712600) is dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate is COC(=O)C[C@@H](C(=O)OC)N(Cc1cccc(OC)c1)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate?
The InChIKey is IKJOCFLEKFBMGS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O10/c1-32-15-6-4-5-13(9-15)12-22(18(21(27)34-3)11-19(25)33-2)20(26)16-8-7-14(23(28)29)10-17(16)24(30)31/h4-10,18H,11-12H2,1-3H3/t18-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate?
dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate has a molecular weight of 475.41 g/mol, XLogP of 2.26, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate is sourced from PubChem (CID 11712600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).