2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

C17H24N4O8 — CID 18743467

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
SMILESNC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C17H24N4O8/c18-11(7-22)15(27)21-13(8-23)17(29)20-12(16(28)19-6-14(25)26)5-9-1-3-10(24)4-2-9/h1-4,11-13,22-24H,5-8,18H2,(H,19,28)(H,20,29)(H,21,27)(H,25,26)
InChIKeyAPOXRGZACYMPDA-UHFFFAOYSA-N
MW412.40 g/mol
LogP-3.58
Rot. Bonds11

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 18743467) has the molecular formula C17H24N4O8 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
PubChem CID18743467
Molecular FormulaC17H24N4O8
Molecular Weight412.40 g/mol
Exact Mass412.16
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
SMILESNC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C17H24N4O8/c18-11(7-22)15(27)21-13(8-23)17(29)20-12(16(28)19-6-14(25)26)5-9-1-3-10(24)4-2-9/h1-4,11-13,22-24H,5-8,18H2,(H,19,28)(H,20,29)(H,21,27)(H,25,26)
InChIKeyAPOXRGZACYMPDA-UHFFFAOYSA-N
XLogP-3.58
TPSA211.31 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 5-3.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18742668
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744345
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951512
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-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18309749
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18744453
3-amino-4-[[1-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251996
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
(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 11423203
2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 45255635
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18743464
3-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18744376

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 18743467) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is NC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The InChIKey is APOXRGZACYMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O8/c18-11(7-22)15(27)21-13(8-23)17(29)20-12(16(28)19-6-14(25)26)5-9-1-3-10(24)4-2-9/h1-4,11-13,22-24H,5-8,18H2,(H,19,28)(H,20,29)(H,21,27)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid has a molecular weight of 412.40 g/mol, XLogP of -3.58, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 18743467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).