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

C17H23N5O7 — CID 18231883

IUPAC4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O7/c18-10(5-8-1-3-9(23)4-2-8)15(26)21-11(6-13(19)24)16(27)22-12(17(28)29)7-14(20)25/h1-4,10-12,23H,5-7,18H2,(H2,19,24)(H2,20,25)(H,21,26)(H,22,27)(H,28,29)
InChIKeyPZXUIGWOEWWFQM-UHFFFAOYSA-N
MW409.40 g/mol
LogP-2.93
Rot. Bonds11

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

4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18231883) has the molecular formula C17H23N5O7 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
PubChem CID18231883
Molecular FormulaC17H23N5O7
Molecular Weight409.40 g/mol
Exact Mass409.16
IUPAC Name4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O7/c18-10(5-8-1-3-9(23)4-2-8)15(26)21-11(6-13(19)24)16(27)22-12(17(28)29)7-14(20)25/h1-4,10-12,23H,5-7,18H2,(H2,19,24)(H2,20,25)(H,21,26)(H,22,27)(H,28,29)
InChIKeyPZXUIGWOEWWFQM-UHFFFAOYSA-N
XLogP-2.93
TPSA227.93 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 5-2.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 145458794
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18223386
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457156
4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18232090
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18219025
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 145458578
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 19954043
4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 19951328
(4S)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 10283370
5-amino-2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19950932
6-amino-2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19951037
4-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18255645

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 18231883) is 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is PZXUIGWOEWWFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O7/c18-10(5-8-1-3-9(23)4-2-8)15(26)21-11(6-13(19)24)16(27)22-12(17(28)29)7-14(20)25/h1-4,10-12,23H,5-7,18H2,(H2,19,24)(H2,20,25)(H,21,26)(H,22,27)(H,28,29).
What are the key properties of 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 409.40 g/mol, XLogP of -2.93, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18231883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).