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

C18H28N4O6 — CID 23195555

IUPAC6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C18H28N4O6/c19-8-2-1-3-14(18(27)28)21-17(26)15(22-16(25)13(20)10-23)9-11-4-6-12(24)7-5-11/h4-7,13-15,23-24H,1-3,8-10,19-20H2,(H,21,26)(H,22,25)(H,27,28)
InChIKeyHKHCTNFKZXAMIF-UHFFFAOYSA-N
MW396.44 g/mol
LogP-1.56
Rot. Bonds12

About 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 23195555) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
PubChem CID23195555
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C18H28N4O6/c19-8-2-1-3-14(18(27)28)21-17(26)15(22-16(25)13(20)10-23)9-11-4-6-12(24)7-5-11/h4-7,13-15,23-24H,1-3,8-10,19-20H2,(H,21,26)(H,22,25)(H,27,28)
InChIKeyHKHCTNFKZXAMIF-UHFFFAOYSA-N
XLogP-1.56
TPSA188.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 5-1.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18744529
6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18743471
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18744528
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 101403591
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813
6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18253917
6-amino-2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18303870
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18741878
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18307014
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18742534
6-amino-2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 18309493
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 10197529

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 23195555) is 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?
The InChIKey is HKHCTNFKZXAMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6/c19-8-2-1-3-14(18(27)28)21-17(26)15(22-16(25)13(20)10-23)9-11-4-6-12(24)7-5-11/h4-7,13-15,23-24H,1-3,8-10,19-20H2,(H,21,26)(H,22,25)(H,27,28).
What are the key properties of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?
6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 396.44 g/mol, XLogP of -1.56, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 23195555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).