(3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid

C25H28N2O3 — CID 158740028

IUPAC(3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid
SMILESC#CC[C@](N)(Cc1ccccc1)C(=O)O.C#CC[C@](N)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO.C12H13NO2/c1-3-9-13(14,11(2)15)10-12-7-5-4-6-8-12;1-2-8-12(13,11(14)15)9-10-6-4-3-5-7-10/h1,4-8H,9-10,14H2,2H3;1,3-7H,8-9,13H2,(H,14,15)/t13-;12-/m00/s1
InChIKeyIMEDHAJUQHKBPL-IMECTCCJSA-N
MW404.51 g/mol
LogP2.57
Rot. Bonds8

About (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid

(3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid (PubChem CID 158740028) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid
PubChem CID158740028
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid
SMILESC#CC[C@](N)(Cc1ccccc1)C(=O)O.C#CC[C@](N)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO.C12H13NO2/c1-3-9-13(14,11(2)15)10-12-7-5-4-6-8-12;1-2-8-12(13,11(14)15)9-10-6-4-3-5-7-10/h1,4-8H,9-10,14H2,2H3;1,3-7H,8-9,13H2,(H,14,15)/t13-;12-/m00/s1
InChIKeyIMEDHAJUQHKBPL-IMECTCCJSA-N
XLogP2.57
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-2-(aminomethyl)-3-phenylpropanoic acid
CID 91046027
2-amino-2-benzylpentanoic acid
CID 24974249
(E,3S)-3-amino-3-benzylhept-5-en-2-one
CID 90145324
(2S)-2,4-diamino-2-benzylbutanoic acid
CID 70154199
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
(2R)-2-amino-2-benzyl-4-methylpentanamide
CID 66678418
(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641
2-amino-2-benzylhexanamide
CID 174812463
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid?
The IUPAC name of (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid (CID 158740028) is (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid.
What is the SMILES notation for (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid?
The canonical SMILES for (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid is C#CC[C@](N)(Cc1ccccc1)C(=O)O.C#CC[C@](N)(Cc1ccccc1)C(C)=O.
What is the InChIKey of (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid?
The InChIKey is IMEDHAJUQHKBPL-IMECTCCJSA-N. The full InChI is InChI=1S/C13H15NO.C12H13NO2/c1-3-9-13(14,11(2)15)10-12-7-5-4-6-8-12;1-2-8-12(13,11(14)15)9-10-6-4-3-5-7-10/h1,4-8H,9-10,14H2,2H3;1,3-7H,8-9,13H2,(H,14,15)/t13-;12-/m00/s1.
What are the key properties of (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid?
(3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid has a molecular weight of 404.51 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid is sourced from PubChem (CID 158740028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).