2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

C19H28N4O7 — CID 18745456

IUPAC2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C19H28N4O7/c1-9(21-18(28)15(20)11(3)24)16(26)23-14(17(27)22-10(2)19(29)30)8-12-4-6-13(25)7-5-12/h4-7,9-11,14-15,24-25H,8,20H2,1-3H3,(H,21,28)(H,22,27)(H,23,26)(H,29,30)
InChIKeyQCWSWNKRQRIGBC-UHFFFAOYSA-N
MW424.45 g/mol
LogP-1.78
Rot. Bonds10

About 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 18745456) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
PubChem CID18745456
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C19H28N4O7/c1-9(21-18(28)15(20)11(3)24)16(26)23-14(17(27)22-10(2)19(29)30)8-12-4-6-13(25)7-5-12/h4-7,9-11,14-15,24-25H,8,20H2,1-3H3,(H,21,28)(H,22,27)(H,23,26)(H,29,30)
InChIKeyQCWSWNKRQRIGBC-UHFFFAOYSA-N
XLogP-1.78
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 5-1.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 45107549
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18749110
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18745465
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 23195525
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18745468
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 19941568
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18745855
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19941590
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19941566
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 22701979
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22701677

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (CID 18745456) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The InChIKey is QCWSWNKRQRIGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-9(21-18(28)15(20)11(3)24)16(26)23-14(17(27)22-10(2)19(29)30)8-12-4-6-13(25)7-5-12/h4-7,9-11,14-15,24-25H,8,20H2,1-3H3,(H,21,28)(H,22,27)(H,23,26)(H,29,30).
What are the key properties of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 424.45 g/mol, XLogP of -1.78, 10 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-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18745456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).