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

C19H28N4O6 — CID 18240111

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C19H28N4O6/c1-10(2)16(19(29)21-9-15(25)26)23-18(28)14(22-17(27)11(3)20)8-12-4-6-13(24)7-5-12/h4-7,10-11,14,16,24H,8-9,20H2,1-3H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26)
InChIKeyKIXRVFJXPBWXAX-UHFFFAOYSA-N
MW408.46 g/mol
LogP-0.89
Rot. Bonds10

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

2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 18240111) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID18240111
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C19H28N4O6/c1-10(2)16(19(29)21-9-15(25)26)23-18(28)14(22-17(27)11(3)20)8-12-4-6-13(24)7-5-12/h4-7,10-11,14,16,24H,8-9,20H2,1-3H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26)
InChIKeyKIXRVFJXPBWXAX-UHFFFAOYSA-N
XLogP-0.89
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18301918
3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18239792
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 19942019
4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234934
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19951991
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18240483
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18234552
(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 145453710
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 145453703
4-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 14840432
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18240115
3-amino-4-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18254053

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 18240111) is 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is KIXRVFJXPBWXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-10(2)16(19(29)21-9-15(25)26)23-18(28)14(22-17(27)11(3)20)8-12-4-6-13(24)7-5-12/h4-7,10-11,14,16,24H,8-9,20H2,1-3H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 408.46 g/mol, XLogP of -0.89, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 18240111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).