deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine

C15H27N3O2 — CID 172689330

IUPACdeuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.[2H]OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C9H13N.C6H14N2O2/c1-8(10)7-9-5-3-2-4-6-9;7-4-2-1-3-5(8)6(9)10/h2-6,8H,7,10H2,1H3;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1/i/hD
InChIKeyBLQWGCDGGXGQLQ-MNGJLQTBSA-N
MW282.41 g/mol
LogP1.10
Rot. Bonds7

About deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine

deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine (PubChem CID 172689330) has the molecular formula C15H27N3O2 and a molecular weight of 282.41 g/mol. Its IUPAC name is deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine.

Molecular Properties

Compound Namedeuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
PubChem CID172689330
Molecular FormulaC15H27N3O2
Molecular Weight282.41 g/mol
Exact Mass282.22
IUPAC Namedeuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.[2H]OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C9H13N.C6H14N2O2/c1-8(10)7-9-5-3-2-4-6-9;7-4-2-1-3-5(8)6(9)10/h2-6,8H,7,10H2,1H3;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1/i/hD
InChIKeyBLQWGCDGGXGQLQ-MNGJLQTBSA-N
XLogP1.10
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine
CID 172706210
deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride
CID 172749739
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
CID 66625016
2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
CID 159256589
2,6-diaminohexanoic acid;3-phenylpropanamide
CID 174839218
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
CID 87770950
(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
tris(2-aminoacetic acid);1-phenylpropan-2-amine
CID 66730614
(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
CID 14542143
(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
CID 67531425

Frequently Asked Questions

What is the IUPAC name of deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine?
The IUPAC name of deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine (CID 172689330) is deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine.
What is the SMILES notation for deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine?
The canonical SMILES for deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine is CC(N)Cc1ccccc1.[2H]OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine?
The InChIKey is BLQWGCDGGXGQLQ-MNGJLQTBSA-N. The full InChI is InChI=1S/C9H13N.C6H14N2O2/c1-8(10)7-9-5-3-2-4-6-9;7-4-2-1-3-5(8)6(9)10/h2-6,8H,7,10H2,1H3;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1/i/hD.
What are the key properties of deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine?
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine has a molecular weight of 282.41 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine is sourced from PubChem (CID 172689330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).