2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C19H28N4O7 — CID 18743760

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(N)CO)C(C)O)C(=O)O
InChIInChI=1S/C19H28N4O7/c1-10(19(29)30)21-17(27)14(8-12-6-4-3-5-7-12)22-18(28)15(11(2)25)23-16(26)13(20)9-24/h3-7,10-11,13-15,24-25H,8-9,20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,29,30)
InChIKeyOVHITRCTZMFWCR-UHFFFAOYSA-N
MW424.45 g/mol
LogP-2.51
Rot. Bonds11

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 18743760) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID18743760
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(N)CO)C(C)O)C(=O)O
InChIInChI=1S/C19H28N4O7/c1-10(19(29)30)21-17(27)14(8-12-6-4-3-5-7-12)22-18(28)15(11(2)25)23-16(26)13(20)9-24/h3-7,10-11,13-15,24-25H,8-9,20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,29,30)
InChIKeyOVHITRCTZMFWCR-UHFFFAOYSA-N
XLogP-2.51
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 5-2.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18742634
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18259992
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18261130
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18743433
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18743762
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742639
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18745030
2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 162873764
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18261145
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742696
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253202
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 10306785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 18743760) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(N)CO)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is OVHITRCTZMFWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-10(19(29)30)21-17(27)14(8-12-6-4-3-5-7-12)22-18(28)15(11(2)25)23-16(26)13(20)9-24/h3-7,10-11,13-15,24-25H,8-9,20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 424.45 g/mol, XLogP of -2.51, 11 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-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18743760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).