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

C17H23N5O7 — CID 22655237

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

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 22655237) 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]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
PubChem CID22655237
Molecular FormulaC17H23N5O7
Molecular Weight409.40 g/mol
Exact Mass409.16
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
SMILESNC(=O)CC(N)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C17H23N5O7/c18-11(6-13(19)24)16(28)20-7-14(25)22-12(17(29)21-8-15(26)27)5-9-1-3-10(23)4-2-9/h1-4,11-12,23H,5-8,18H2,(H2,19,24)(H,20,28)(H,21,29)(H,22,25)(H,26,27)
InChIKeyBZNPOMKJGWLVRU-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]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22655029
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 22652443
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22659410
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
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 175702731
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 22656833
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744345
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22652235
3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249266
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18484001
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 19952858

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 22655237) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is NC(=O)CC(N)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The InChIKey is BZNPOMKJGWLVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O7/c18-11(6-13(19)24)16(28)20-7-14(25)22-12(17(29)21-8-15(26)27)5-9-1-3-10(23)4-2-9/h1-4,11-12,23H,5-8,18H2,(H2,19,24)(H,20,28)(H,21,29)(H,22,25)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic 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]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 22655237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).