2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid

C16H20N6O3 — CID 123804497

IUPAC2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)Cc1ccc(-c2nncnn2)cc1)C(=O)O
InChIInChI=1S/C16H20N6O3/c17-13(16(24)25)3-1-2-8-18-14(23)9-11-4-6-12(7-5-11)15-21-19-10-20-22-15/h4-7,10,13H,1-3,8-9,17H2,(H,18,23)(H,24,25)
InChIKeyNCVOFWOCDPGYHP-UHFFFAOYSA-N
MW344.38 g/mol
LogP0.17
Rot. Bonds9

About 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid

2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid (PubChem CID 123804497) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid
PubChem CID123804497
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)Cc1ccc(-c2nncnn2)cc1)C(=O)O
InChIInChI=1S/C16H20N6O3/c17-13(16(24)25)3-1-2-8-18-14(23)9-11-4-6-12(7-5-11)15-21-19-10-20-22-15/h4-7,10,13H,1-3,8-9,17H2,(H,18,23)(H,24,25)
InChIKeyNCVOFWOCDPGYHP-UHFFFAOYSA-N
XLogP0.17
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[(2-pyridin-3-ylacetyl)amino]hexanoic acid
CID 14628128
(2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid
CID 90111541
2-amino-5-[(2-pyridin-3-ylacetyl)amino]pentanoic acid
CID 67328330
(2S)-2-amino-N-hydroxy-5-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
CID 87749823
(2S)-2-amino-6-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 22886039
2-amino-6-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 21189455
N-(5-amino-6-oxoheptyl)-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide
CID 118351632
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
(2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid
CID 176885026
(2R)-2-amino-6-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 67015249
(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
CID 102361708
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid (CID 123804497) is 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid is NC(CCCCNC(=O)Cc1ccc(-c2nncnn2)cc1)C(=O)O.
What is the InChIKey of 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid?
The InChIKey is NCVOFWOCDPGYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c17-13(16(24)25)3-1-2-8-18-14(23)9-11-4-6-12(7-5-11)15-21-19-10-20-22-15/h4-7,10,13H,1-3,8-9,17H2,(H,18,23)(H,24,25).
What are the key properties of 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid?
2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid has a molecular weight of 344.38 g/mol, XLogP of 0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 123804497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).