(2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one

C15H23N3O — CID 177313207

IUPAC(2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one
SMILESC[C@@H]1[C@@H](c2ccccc2)N1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C15H23N3O/c1-11-14(12-7-3-2-4-8-12)18(11)15(19)13(17)9-5-6-10-16/h2-4,7-8,11,13-14H,5-6,9-10,16-17H2,1H3/t11-,13+,14+,18?/m1/s1
InChIKeyOKMYOHUIBSOQFR-UXNJEDLSSA-N
MW261.37 g/mol
LogP1.41
Rot. Bonds6

About (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one

(2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one (PubChem CID 177313207) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one
PubChem CID177313207
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one
SMILESC[C@@H]1[C@@H](c2ccccc2)N1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C15H23N3O/c1-11-14(12-7-3-2-4-8-12)18(11)15(19)13(17)9-5-6-10-16/h2-4,7-8,11,13-14H,5-6,9-10,16-17H2,1H3/t11-,13+,14+,18?/m1/s1
InChIKeyOKMYOHUIBSOQFR-UXNJEDLSSA-N
XLogP1.41
TPSA72.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one
CID 10052311
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(2S)-2,6-diamino-N-(benzenesulfonyl)hexanamide
CID 67920805
(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
CID 14542143
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid
CID 57301212
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one (CID 177313207) is (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one is C[C@@H]1[C@@H](c2ccccc2)N1C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one?
The InChIKey is OKMYOHUIBSOQFR-UXNJEDLSSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11-14(12-7-3-2-4-8-12)18(11)15(19)13(17)9-5-6-10-16/h2-4,7-8,11,13-14H,5-6,9-10,16-17H2,1H3/t11-,13+,14+,18?/m1/s1.
What are the key properties of (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one?
(2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one has a molecular weight of 261.37 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one is sourced from PubChem (CID 177313207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).