2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride

C32H47ClN4O9 — CID 161367963

IUPAC2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride
SMILESCC(C)(C)c1ccccc1NC(=O)C(=O)O.COC(=O)[C@H](C)N.COC(=O)[C@H](C)NC(=O)C(=O)Nc1ccccc1C(C)(C)C.Cl
InChIInChI=1S/C16H22N2O4.C12H15NO3.C4H9NO2.ClH/c1-10(15(21)22-5)17-13(19)14(20)18-12-9-7-6-8-11(12)16(2,3)4;1-12(2,3)8-6-4-5-7-9(8)13-10(14)11(15)16;1-3(5)4(6)7-2;/h6-10H,1-5H3,(H,17,19)(H,18,20);4-7H,1-3H3,(H,13,14)(H,15,16);3H,5H2,1-2H3;1H/t10-;;3-;/m0.0./s1
InChIKeyDUHTXRRJFIHHAR-PIOCLPSVSA-N
MW667.20 g/mol
LogP3.54
Rot. Bonds5

About 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride

2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride (PubChem CID 161367963) has the molecular formula C32H47ClN4O9 and a molecular weight of 667.20 g/mol. Its IUPAC name is 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Name2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride
PubChem CID161367963
Molecular FormulaC32H47ClN4O9
Molecular Weight667.20 g/mol
Exact Mass666.30
IUPAC Name2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride
SMILESCC(C)(C)c1ccccc1NC(=O)C(=O)O.COC(=O)[C@H](C)N.COC(=O)[C@H](C)NC(=O)C(=O)Nc1ccccc1C(C)(C)C.Cl
InChIInChI=1S/C16H22N2O4.C12H15NO3.C4H9NO2.ClH/c1-10(15(21)22-5)17-13(19)14(20)18-12-9-7-6-8-11(12)16(2,3)4;1-12(2,3)8-6-4-5-7-9(8)13-10(14)11(15)16;1-3(5)4(6)7-2;/h6-10H,1-5H3,(H,17,19)(H,18,20);4-7H,1-3H3,(H,13,14)(H,15,16);3H,5H2,1-2H3;1H/t10-;;3-;/m0.0./s1
InChIKeyDUHTXRRJFIHHAR-PIOCLPSVSA-N
XLogP3.54
TPSA203.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.20
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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N-(2-tert-butylphenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)oxamide
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3-amino-N-(2-tert-butylphenyl)butanamide;hydrochloride
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2-amino-N-(2-tert-butylphenyl)-3-methylbutanamide
CID 43702617
N-(2-tert-butylphenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108515211
2-amino-N-(2-tert-butylphenyl)-2-phenylacetamide
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(2S)-2-amino-N-(2-tert-butylphenyl)-4-methylpentanamide;hydrochloride
CID 119399943
N-(2-tert-butylphenyl)-N'-(2,3-dimethylphenyl)oxamide
CID 108515358
4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid
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2-[(2-tert-butylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085564
N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide
CID 22134588

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride?
The IUPAC name of 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride (CID 161367963) is 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride.
What is the SMILES notation for 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride?
The canonical SMILES for 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride is CC(C)(C)c1ccccc1NC(=O)C(=O)O.COC(=O)[C@H](C)N.COC(=O)[C@H](C)NC(=O)C(=O)Nc1ccccc1C(C)(C)C.Cl.
What is the InChIKey of 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride?
The InChIKey is DUHTXRRJFIHHAR-PIOCLPSVSA-N. The full InChI is InChI=1S/C16H22N2O4.C12H15NO3.C4H9NO2.ClH/c1-10(15(21)22-5)17-13(19)14(20)18-12-9-7-6-8-11(12)16(2,3)4;1-12(2,3)8-6-4-5-7-9(8)13-10(14)11(15)16;1-3(5)4(6)7-2;/h6-10H,1-5H3,(H,17,19)(H,18,20);4-7H,1-3H3,(H,13,14)(H,15,16);3H,5H2,1-2H3;1H/t10-;;3-;/m0.0./s1.
What are the key properties of 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride?
2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride has a molecular weight of 667.20 g/mol, XLogP of 3.54, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylanilino)-2-oxoacetic acid;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 161367963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).