2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid

C23H28N2O5S — CID 67364326

IUPAC2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2.NCCCCC(N)C(=O)O
InChIInChI=1S/C17H14O3S.C6H14N2O2/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15;7-4-2-1-3-5(8)6(9)10/h2-8,10H,9H2,1H3,(H,19,20);5H,1-4,7-8H2,(H,9,10)
InChIKeyFSODGSLZSXJYDY-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.29
Rot. Bonds7

About 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid

2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid (PubChem CID 67364326) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
PubChem CID67364326
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2.NCCCCC(N)C(=O)O
InChIInChI=1S/C17H14O3S.C6H14N2O2/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15;7-4-2-1-3-5(8)6(9)10/h2-8,10H,9H2,1H3,(H,19,20);5H,1-4,7-8H2,(H,9,10)
InChIKeyFSODGSLZSXJYDY-UHFFFAOYSA-N
XLogP3.29
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
2-(9-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
CID 12740035
2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 19765938
2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid
CID 3047194
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 21162417
2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 21162419
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
2,6-diaminohexanoic acid;3-phenylpropanamide
CID 174839218
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
CID 66625016
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,6-diaminohexanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 174881683

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The IUPAC name of 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid (CID 67364326) is 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid.
What is the SMILES notation for 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The canonical SMILES for 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The InChIKey is FSODGSLZSXJYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S.C6H14N2O2/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15;7-4-2-1-3-5(8)6(9)10/h2-8,10H,9H2,1H3,(H,19,20);5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid has a molecular weight of 444.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid is sourced from PubChem (CID 67364326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).