2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid

C23H33N5O8 — CID 90995099

IUPAC2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid
SMILESCOC(=O)C(N)Cc1ccc(NC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C23H33N5O8/c1-12(20(31)26-13(2)21(32)27-14(3)22(33)34)25-18(29)9-10-19(30)28-16-7-5-15(6-8-16)11-17(24)23(35)36-4/h5-8,12-14,17H,9-11,24H2,1-4H3,(H,25,29)(H,26,31)(H,27,32)(H,28,30)(H,33,34)
InChIKeyWUROMZYGYCAZSB-UHFFFAOYSA-N
MW507.54 g/mol
LogP-0.95
Rot. Bonds13

About 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid

2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid (PubChem CID 90995099) has the molecular formula C23H33N5O8 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid
PubChem CID90995099
Molecular FormulaC23H33N5O8
Molecular Weight507.54 g/mol
Exact Mass507.23
IUPAC Name2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid
SMILESCOC(=O)C(N)Cc1ccc(NC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C23H33N5O8/c1-12(20(31)26-13(2)21(32)27-14(3)22(33)34)25-18(29)9-10-19(30)28-16-7-5-15(6-8-16)11-17(24)23(35)36-4/h5-8,12-14,17H,9-11,24H2,1-4H3,(H,25,29)(H,26,31)(H,27,32)(H,28,30)(H,33,34)
InChIKeyWUROMZYGYCAZSB-UHFFFAOYSA-N
XLogP-0.95
TPSA206.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 90778667
2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 82043438
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 19950021
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
methyl 2-amino-5-(4-benzylanilino)-5-oxopentanoate
CID 157440518
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate
CID 3840758
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid
CID 155319756

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid (CID 90995099) is 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid is COC(=O)C(N)Cc1ccc(NC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
The InChIKey is WUROMZYGYCAZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O8/c1-12(20(31)26-13(2)21(32)27-14(3)22(33)34)25-18(29)9-10-19(30)28-16-7-5-15(6-8-16)11-17(24)23(35)36-4/h5-8,12-14,17H,9-11,24H2,1-4H3,(H,25,29)(H,26,31)(H,27,32)(H,28,30)(H,33,34).
What are the key properties of 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid has a molecular weight of 507.54 g/mol, XLogP of -0.95, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 90995099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).