2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C17H23N5O7 — CID 18219025

IUPAC2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O7/c18-10(6-13(19)24)15(26)21-11(7-14(20)25)16(27)22-12(17(28)29)5-8-1-3-9(23)4-2-8/h1-4,10-12,23H,5-7,18H2,(H2,19,24)(H2,20,25)(H,21,26)(H,22,27)(H,28,29)
InChIKeyBVLIJXXSXBUGEC-UHFFFAOYSA-N
MW409.40 g/mol
LogP-2.93
Rot. Bonds11

About 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18219025) has the molecular formula C17H23N5O7 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18219025
Molecular FormulaC17H23N5O7
Molecular Weight409.40 g/mol
Exact Mass409.16
IUPAC Name2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O7/c18-10(6-13(19)24)15(26)21-11(7-14(20)25)16(27)22-12(17(28)29)5-8-1-3-9(23)4-2-8/h1-4,10-12,23H,5-7,18H2,(H2,19,24)(H2,20,25)(H,21,26)(H,22,27)(H,28,29)
InChIKeyBVLIJXXSXBUGEC-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

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Related Compounds

2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 22659321
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145454257
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247676
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457156
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22658437
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22654052
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 22659620
4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18231883
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 22654036
2-[[6-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22653113
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 145458794
3-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 22703321

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18219025) is 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is BVLIJXXSXBUGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O7/c18-10(6-13(19)24)15(26)21-11(7-14(20)25)16(27)22-12(17(28)29)5-8-1-3-9(23)4-2-8/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 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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 2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18219025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).