2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C20H28N6O8 — CID 18484001

IUPAC2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C20H28N6O8/c21-12(5-6-15(22)28)18(32)25-13(7-10-1-3-11(27)4-2-10)20(34)26-14(8-16(23)29)19(33)24-9-17(30)31/h1-4,12-14,27H,5-9,21H2,(H2,22,28)(H2,23,29)(H,24,33)(H,25,32)(H,26,34)(H,30,31)
InChIKeyMQUWYSRJNUKZHN-UHFFFAOYSA-N
MW480.48 g/mol
LogP-3.43
Rot. Bonds14

About 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 18484001) has the molecular formula C20H28N6O8 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
PubChem CID18484001
Molecular FormulaC20H28N6O8
Molecular Weight480.48 g/mol
Exact Mass480.20
IUPAC Name2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C20H28N6O8/c21-12(5-6-15(22)28)18(32)25-13(7-10-1-3-11(27)4-2-10)20(34)26-14(8-16(23)29)19(33)24-9-17(30)31/h1-4,12-14,27H,5-9,21H2,(H2,22,28)(H2,23,29)(H,24,33)(H,25,32)(H,26,34)(H,30,31)
InChIKeyMQUWYSRJNUKZHN-UHFFFAOYSA-N
XLogP-3.43
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 5-3.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18484221
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18482002
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18484041
2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 175832027
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
4-amino-2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 18484016
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744345
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18484096
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18477930
4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699816
2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14332082
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 57368147

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 18484001) is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid is NC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is MQUWYSRJNUKZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O8/c21-12(5-6-15(22)28)18(32)25-13(7-10-1-3-11(27)4-2-10)20(34)26-14(8-16(23)29)19(33)24-9-17(30)31/h1-4,12-14,27H,5-9,21H2,(H2,22,28)(H2,23,29)(H,24,33)(H,25,32)(H,26,34)(H,30,31).
What are the key properties of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 480.48 g/mol, XLogP of -3.43, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 18484001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).