2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid

C20H31N5O6 — CID 19953008

IUPAC2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H31N5O6/c1-12(20(30)31)24-19(29)16(4-2-3-9-21)25-17(27)11-23-18(28)15(22)10-13-5-7-14(26)8-6-13/h5-8,12,15-16,26H,2-4,9-11,21-22H2,1H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31)
InChIKeyBADCSXGLMQKWTP-UHFFFAOYSA-N
MW437.50 g/mol
LogP-1.42
Rot. Bonds13

About 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 19953008) has the molecular formula C20H31N5O6 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid
PubChem CID19953008
Molecular FormulaC20H31N5O6
Molecular Weight437.50 g/mol
Exact Mass437.23
IUPAC Name2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H31N5O6/c1-12(20(30)31)24-19(29)16(4-2-3-9-21)25-17(27)11-23-18(28)15(22)10-13-5-7-14(26)8-6-13/h5-8,12,15-16,26H,2-4,9-11,21-22H2,1H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31)
InChIKeyBADCSXGLMQKWTP-UHFFFAOYSA-N
XLogP-1.42
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 5-1.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid with MolForge

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Related Compounds

6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 19952999
3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 19954435
(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10414564
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 19953039
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19954532
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 10147468
2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18475287
6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid
CID 19950246
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoic acid
CID 155520728
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 22705590
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
CID 19954923
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 10235410

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid (CID 19953008) is 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid is CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is BADCSXGLMQKWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6/c1-12(20(30)31)24-19(29)16(4-2-3-9-21)25-17(27)11-23-18(28)15(22)10-13-5-7-14(26)8-6-13/h5-8,12,15-16,26H,2-4,9-11,21-22H2,1H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31).
What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid?
2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 437.50 g/mol, XLogP of -1.42, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 19953008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).