4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid

C20H28N2O6 — CID 3306875

IUPAC4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)C(CC(=O)O)NC1CCOC(C(C)C)C1
InChIInChI=1S/C20H28N2O6/c1-12(2)17-10-13(8-9-28-17)21-16(11-18(23)24)19(25)22-15-7-5-4-6-14(15)20(26)27-3/h4-7,12-13,16-17,21H,8-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyDUUDWMCVSQHQFB-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.05
Rot. Bonds8

About 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid

4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid (PubChem CID 3306875) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid
PubChem CID3306875
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)C(CC(=O)O)NC1CCOC(C(C)C)C1
InChIInChI=1S/C20H28N2O6/c1-12(2)17-10-13(8-9-28-17)21-16(11-18(23)24)19(25)22-15-7-5-4-6-14(15)20(26)27-3/h4-7,12-13,16-17,21H,8-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyDUUDWMCVSQHQFB-UHFFFAOYSA-N
XLogP2.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid with MolForge

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Related Compounds

methyl 2-(2-methylpentanoylamino)benzoate
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methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
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methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
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methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
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methyl 2-(2-acetyloxypropanoylamino)benzoate
CID 23255845
methyl 2-[[(2S)-2-acetyloxypropanoyl]amino]benzoate
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methyl 2-[(2-fluoro-2-phenylacetyl)amino]benzoate
CID 10493506
methyl 2-(cyclopropylamino)benzoate
CID 83697867
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
CID 69229253

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid?
The IUPAC name of 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid (CID 3306875) is 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid?
The canonical SMILES for 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid is COC(=O)c1ccccc1NC(=O)C(CC(=O)O)NC1CCOC(C(C)C)C1.
What is the InChIKey of 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid?
The InChIKey is DUUDWMCVSQHQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-12(2)17-10-13(8-9-28-17)21-16(11-18(23)24)19(25)22-15-7-5-4-6-14(15)20(26)27-3/h4-7,12-13,16-17,21H,8-11H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid?
4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid has a molecular weight of 392.45 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxycarbonylanilino)-4-oxo-3-[(2-propan-2-yloxan-4-yl)amino]butanoic acid is sourced from PubChem (CID 3306875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).