2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C19H28N4O7 — CID 18744855

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H28N4O7/c1-10(2)16(23-17(27)13(20)9-24)18(28)21-8-15(26)22-14(19(29)30)7-11-3-5-12(25)6-4-11/h3-6,10,13-14,16,24-25H,7-9,20H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30)
InChIKeyATVMZZGWSYNVIL-UHFFFAOYSA-N
MW424.45 g/mol
LogP-1.92
Rot. Bonds11

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18744855) 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-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18744855
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H28N4O7/c1-10(2)16(23-17(27)13(20)9-24)18(28)21-8-15(26)22-14(19(29)30)7-11-3-5-12(25)6-4-11/h3-6,10,13-14,16,24-25H,7-9,20H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30)
InChIKeyATVMZZGWSYNVIL-UHFFFAOYSA-N
XLogP-1.92
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 ≤ 5-1.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 71441415
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18744795
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18744453
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18743653
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18745076
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71330057
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175706933
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19940615
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18744835
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949779
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18224165
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457659

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18744855) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C(NC(=O)C(N)CO)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is ATVMZZGWSYNVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-10(2)16(23-17(27)13(20)9-24)18(28)21-8-15(26)22-14(19(29)30)7-11-3-5-12(25)6-4-11/h3-6,10,13-14,16,24-25H,7-9,20H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 424.45 g/mol, XLogP of -1.92, 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-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18744855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).