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

C17H23N5O7 — CID 22655029

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)CC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O7/c18-11(6-13(19)24)16(27)21-7-14(25)20-8-15(26)22-12(17(28)29)5-9-1-3-10(23)4-2-9/h1-4,11-12,23H,5-8,18H2,(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29)
InChIKeyQWBAUEVNGSHIJT-UHFFFAOYSA-N
MW409.40 g/mol
LogP-3.06
Rot. Bonds11

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 22655029) has the molecular formula C17H23N5O7 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID22655029
Molecular FormulaC17H23N5O7
Molecular Weight409.40 g/mol
Exact Mass409.16
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)CC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O7/c18-11(6-13(19)24)16(27)21-7-14(25)20-8-15(26)22-12(17(28)29)5-9-1-3-10(23)4-2-9/h1-4,11-12,23H,5-8,18H2,(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29)
InChIKeyQWBAUEVNGSHIJT-UHFFFAOYSA-N
XLogP-3.06
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 5-3.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22659410
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22652235
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 22655237
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18257435
(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 56639634
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18485694
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 19952858
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18219025
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 10603817
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18748050

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 22655029) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NC(=O)CC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is QWBAUEVNGSHIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O7/c18-11(6-13(19)24)16(27)21-7-14(25)20-8-15(26)22-12(17(28)29)5-9-1-3-10(23)4-2-9/h1-4,11-12,23H,5-8,18H2,(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 409.40 g/mol, XLogP of -3.06, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 22655029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).