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

C21H31N5O7 — CID 18240483

IUPAC4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C21H31N5O7/c1-10(2)17(26-18(29)11(3)22)20(31)24-14(8-12-4-6-13(27)7-5-12)19(30)25-15(21(32)33)9-16(23)28/h4-7,10-11,14-15,17,27H,8-9,22H2,1-3H3,(H2,23,28)(H,24,31)(H,25,30)(H,26,29)(H,32,33)
InChIKeyRQIAPKDDJRDYHB-UHFFFAOYSA-N
MW465.51 g/mol
LogP-1.65
Rot. Bonds12

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

4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18240483) has the molecular formula C21H31N5O7 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
PubChem CID18240483
Molecular FormulaC21H31N5O7
Molecular Weight465.51 g/mol
Exact Mass465.22
IUPAC Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C21H31N5O7/c1-10(2)17(26-18(29)11(3)22)20(31)24-14(8-12-4-6-13(27)7-5-12)19(30)25-15(21(32)33)9-16(23)28/h4-7,10-11,14-15,17,27H,8-9,22H2,1-3H3,(H2,23,28)(H,24,31)(H,25,30)(H,26,29)(H,32,33)
InChIKeyRQIAPKDDJRDYHB-UHFFFAOYSA-N
XLogP-1.65
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 5-1.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18238891
4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18232198
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484336
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700154
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700533
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18233749
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18233652
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18240115
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 145453703
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18240048
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18239775
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22659735

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 18240483) is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O)C(C)C.
What is the InChIKey of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is RQIAPKDDJRDYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O7/c1-10(2)17(26-18(29)11(3)22)20(31)24-14(8-12-4-6-13(27)7-5-12)19(30)25-15(21(32)33)9-16(23)28/h4-7,10-11,14-15,17,27H,8-9,22H2,1-3H3,(H2,23,28)(H,24,31)(H,25,30)(H,26,29)(H,32,33).
What are the key properties of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 465.51 g/mol, XLogP of -1.65, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18240483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).