(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid

C15H24N2O4 — CID 175701215

IUPAC(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H10O2.C6H14N2O2/c1-7(9(10)11)8-5-3-2-4-6-8;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,10,11);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyAATPBIJLCBEJOW-ZSCHJXSPSA-N
MW296.37 g/mol
LogP1.40
Rot. Bonds7

About (2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid

(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid (PubChem CID 175701215) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
PubChem CID175701215
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H10O2.C6H14N2O2/c1-7(9(10)11)8-5-3-2-4-6-8;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,10,11);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyAATPBIJLCBEJOW-ZSCHJXSPSA-N
XLogP1.40
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
sodium 2,6-diaminohexanoic acid
CID 18320454
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid (CID 175701215) is (2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid is CC(C(=O)O)c1ccccc1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid?
The InChIKey is AATPBIJLCBEJOW-ZSCHJXSPSA-N. The full InChI is InChI=1S/C9H10O2.C6H14N2O2/c1-7(9(10)11)8-5-3-2-4-6-8;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,10,11);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-phenylpropanoic acid?
(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid is sourced from PubChem (CID 175701215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).