(2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate

C19H32N2O4 — CID 70561676

IUPAC(2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1CC(C)C.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C13H18O2.C6H14N2O2/c1-4-13(14)15-12-8-6-5-7-11(12)9-10(2)3;7-4-2-1-3-5(8)6(9)10/h5-8,10H,4,9H2,1-3H3;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyIZZXWKWPQYTJNB-ZSCHJXSPSA-N
MW352.48 g/mol
LogP2.73
Rot. Bonds9

About (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate

(2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate (PubChem CID 70561676) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate
PubChem CID70561676
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name(2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1CC(C)C.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C13H18O2.C6H14N2O2/c1-4-13(14)15-12-8-6-5-7-11(12)9-10(2)3;7-4-2-1-3-5(8)6(9)10/h5-8,10H,4,9H2,1-3H3;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyIZZXWKWPQYTJNB-ZSCHJXSPSA-N
XLogP2.73
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
[2-(2-methylpropyl)phenyl] 2-fluoroacetate
CID 150064883
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
2,6-diamino-1-[2-(2-aminopropyl)phenyl]hexan-1-one
CID 175054462
(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
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate (CID 70561676) is (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate is CCC(=O)Oc1ccccc1CC(C)C.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate?
The InChIKey is IZZXWKWPQYTJNB-ZSCHJXSPSA-N. The full InChI is InChI=1S/C13H18O2.C6H14N2O2/c1-4-13(14)15-12-8-6-5-7-11(12)9-10(2)3;7-4-2-1-3-5(8)6(9)10/h5-8,10H,4,9H2,1-3H3;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate?
(2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate has a molecular weight of 352.48 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate is sourced from PubChem (CID 70561676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).