2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C21H32N4O7 — CID 18300353

IUPAC2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H32N4O7/c1-11(2)8-15(22)19(29)25-17(10-26)20(30)23-12(3)18(28)24-16(21(31)32)9-13-4-6-14(27)7-5-13/h4-7,11-12,15-17,26-27H,8-10,22H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32)
InChIKeyJHNKQAVHQMLTTA-UHFFFAOYSA-N
MW452.51 g/mol
LogP-1.14
Rot. Bonds12

About 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18300353) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18300353
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H32N4O7/c1-11(2)8-15(22)19(29)25-17(10-26)20(30)23-12(3)18(28)24-16(21(31)32)9-13-4-6-14(27)7-5-13/h4-7,11-12,15-17,26-27H,8-10,22H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32)
InChIKeyJHNKQAVHQMLTTA-UHFFFAOYSA-N
XLogP-1.14
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 5-1.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298664
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71419122
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22704357
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18743318
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18741425
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18298706
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457659
4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 22702573
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 22702814
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223992
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 146013504
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 18300353) is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC(N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JHNKQAVHQMLTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-11(2)8-15(22)19(29)25-17(10-26)20(30)23-12(3)18(28)24-16(21(31)32)9-13-4-6-14(27)7-5-13/h4-7,11-12,15-17,26-27H,8-10,22H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32).
What are the key properties of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 452.51 g/mol, XLogP of -1.14, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18300353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).