2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

C20H30N4O7 — CID 19942019

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C20H30N4O7/c1-10(2)17(24-19(30)16(21)11(3)25)20(31)23-14(18(29)22-9-15(27)28)8-12-4-6-13(26)7-5-12/h4-7,10-11,14,16-17,25-26H,8-9,21H2,1-3H3,(H,22,29)(H,23,31)(H,24,30)(H,27,28)
InChIKeyFSJDYQKGXYRDGW-UHFFFAOYSA-N
MW438.48 g/mol
LogP-1.53
Rot. Bonds11

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 19942019) has the molecular formula C20H30N4O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
PubChem CID19942019
Molecular FormulaC20H30N4O7
Molecular Weight438.48 g/mol
Exact Mass438.21
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C20H30N4O7/c1-10(2)17(24-19(30)16(21)11(3)25)20(31)23-14(18(29)22-9-15(27)28)8-12-4-6-13(26)7-5-12/h4-7,10-11,14,16-17,25-26H,8-9,21H2,1-3H3,(H,22,29)(H,23,31)(H,24,30)(H,27,28)
InChIKeyFSJDYQKGXYRDGW-UHFFFAOYSA-N
XLogP-1.53
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 5-1.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 19941651
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18240111
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid
CID 19941483
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19941970
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18750666
4-amino-5-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699342
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18301918
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 19941959
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 101450364
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-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19940615
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 171369509

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 19942019) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is CC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The InChIKey is FSJDYQKGXYRDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O7/c1-10(2)17(24-19(30)16(21)11(3)25)20(31)23-14(18(29)22-9-15(27)28)8-12-4-6-13(26)7-5-12/h4-7,10-11,14,16-17,25-26H,8-9,21H2,1-3H3,(H,22,29)(H,23,31)(H,24,30)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid has a molecular weight of 438.48 g/mol, XLogP of -1.53, 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-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 19942019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).