2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

C22H33N5O7 — CID 19950070

IUPAC2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H33N5O7/c1-11(2)8-17(22(33)34)27-21(32)16(10-18(24)29)26-19(30)12(3)25-20(31)15(23)9-13-4-6-14(28)7-5-13/h4-7,11-12,15-17,28H,8-10,23H2,1-3H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,32)(H,33,34)
InChIKeyDMUAMWQOECBNTI-UHFFFAOYSA-N
MW479.53 g/mol
LogP-1.26
Rot. Bonds13

About 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 19950070) has the molecular formula C22H33N5O7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID19950070
Molecular FormulaC22H33N5O7
Molecular Weight479.53 g/mol
Exact Mass479.24
IUPAC Name2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H33N5O7/c1-11(2)8-17(22(33)34)27-21(32)16(10-18(24)29)26-19(30)12(3)25-20(31)15(23)9-13-4-6-14(28)7-5-13/h4-7,11-12,15-17,28H,8-10,23H2,1-3H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,32)(H,33,34)
InChIKeyDMUAMWQOECBNTI-UHFFFAOYSA-N
XLogP-1.26
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 19950816
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 19954043
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-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid
CID 19950218
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19950810
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18301581
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 19950109
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19950129
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19951806
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-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19953986

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 19950070) is 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is DMUAMWQOECBNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O7/c1-11(2)8-17(22(33)34)27-21(32)16(10-18(24)29)26-19(30)12(3)25-20(31)15(23)9-13-4-6-14(28)7-5-13/h4-7,11-12,15-17,28H,8-10,23H2,1-3H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,32)(H,33,34).
What are the key properties of 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 479.53 g/mol, XLogP of -1.26, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19950070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).