4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid

C18H25N5O7 — CID 19952800

IUPAC4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H25N5O7/c1-9(16(27)23-13(18(29)30)7-14(20)25)22-15(26)8-21-17(28)12(19)6-10-2-4-11(24)5-3-10/h2-5,9,12-13,24H,6-8,19H2,1H3,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)
InChIKeyUOJVROXDIYISIZ-UHFFFAOYSA-N
MW423.43 g/mol
LogP-2.67
Rot. Bonds11

About 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 19952800) has the molecular formula C18H25N5O7 and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID19952800
Molecular FormulaC18H25N5O7
Molecular Weight423.43 g/mol
Exact Mass423.18
IUPAC Name4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H25N5O7/c1-9(16(27)23-13(18(29)30)7-14(20)25)22-15(26)8-21-17(28)12(19)6-10-2-4-11(24)5-3-10/h2-5,9,12-13,24H,6-8,19H2,1H3,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)
InChIKeyUOJVROXDIYISIZ-UHFFFAOYSA-N
XLogP-2.67
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 5-2.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 19952858
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 19951746
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 10438507
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 19953030
2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 19950075
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22652235
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 19950813
4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18231883
2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 15611606
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19950810
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 19950816
2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19950070

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid (CID 19952800) is 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid is CC(NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is UOJVROXDIYISIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O7/c1-9(16(27)23-13(18(29)30)7-14(20)25)22-15(26)8-21-17(28)12(19)6-10-2-4-11(24)5-3-10/h2-5,9,12-13,24H,6-8,19H2,1H3,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30).
What are the key properties of 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid?
4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 423.43 g/mol, XLogP of -2.67, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 19952800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).