(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal

C19H36N3O3+ — CID 158502325

IUPAC(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal
SMILESC#[N+]C1CC1.CCC[C@H](C)C=O.CCC[C@H](N)C(O)C(=O)NC1CC1
InChIInChI=1S/C9H18N2O2.C6H12O.C4H6N/c1-2-3-7(10)8(12)9(13)11-6-4-5-6;1-3-4-6(2)5-7;1-5-4-2-3-4/h6-8,12H,2-5,10H2,1H3,(H,11,13);5-6H,3-4H2,1-2H3;1,4H,2-3H2/q;;+1/t7-,8?;6-;/m00./s1
InChIKeyRMMVEKVSKIQEEB-CDZMYNHJSA-N
MW354.52 g/mol
LogP2.49
Rot. Bonds8

About (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal

(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal (PubChem CID 158502325) has the molecular formula C19H36N3O3+ and a molecular weight of 354.52 g/mol. Its IUPAC name is (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal.

Molecular Properties

Compound Name(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal
PubChem CID158502325
Molecular FormulaC19H36N3O3+
Molecular Weight354.52 g/mol
Exact Mass354.28
IUPAC Name(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal
SMILESC#[N+]C1CC1.CCC[C@H](C)C=O.CCC[C@H](N)C(O)C(=O)NC1CC1
InChIInChI=1S/C9H18N2O2.C6H12O.C4H6N/c1-2-3-7(10)8(12)9(13)11-6-4-5-6;1-3-4-6(2)5-7;1-5-4-2-3-4/h6-8,12H,2-5,10H2,1H3,(H,11,13);5-6H,3-4H2,1-2H3;1,4H,2-3H2/q;;+1/t7-,8?;6-;/m00./s1
InChIKeyRMMVEKVSKIQEEB-CDZMYNHJSA-N
XLogP2.49
TPSA96.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide
CID 23634853
(2S,3S)-3-amino-N-cyclopropyl-2-hydroxyheptanamide
CID 50914002
3-amino-N-cyclopropyl-2-hydroxypentanamide;hydrochloride
CID 67385613
(3S)-N-cyclopropyl-2,3-dihydroxyhexanamide
CID 123542351
(3S)-3-amino-N-cyclopropyl-6,6-difluoro-2-hydroxyheptanamide
CID 168976242
3-amino-2-hydroxy-N-[(2S)-3-methylbutan-2-yl]hexanamide
CID 142118919
2-amino-N-(4-propan-2-ylcyclohexyl)pentanamide
CID 119339852
3-amino-N-cyclopropyl-2-hydroxyhex-5-enamide
CID 59578352
(3S)-N-cyclopropyl-2-hydroxy-3-(methylamino)hexanamide
CID 59592034
(4S)-4-amino-3-hydroxyheptan-2-one
CID 58331979
(2S,3S)-3-amino-N-ethyl-2-hydroxyhexanamide;dihydrochloride
CID 86762425
2-amino-N-(4-aminocyclohexyl)pentanamide
CID 62319442

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal?
The IUPAC name of (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal (CID 158502325) is (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal.
What is the SMILES notation for (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal?
The canonical SMILES for (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal is C#[N+]C1CC1.CCC[C@H](C)C=O.CCC[C@H](N)C(O)C(=O)NC1CC1.
What is the InChIKey of (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal?
The InChIKey is RMMVEKVSKIQEEB-CDZMYNHJSA-N. The full InChI is InChI=1S/C9H18N2O2.C6H12O.C4H6N/c1-2-3-7(10)8(12)9(13)11-6-4-5-6;1-3-4-6(2)5-7;1-5-4-2-3-4/h6-8,12H,2-5,10H2,1H3,(H,11,13);5-6H,3-4H2,1-2H3;1,4H,2-3H2/q;;+1/t7-,8?;6-;/m00./s1.
What are the key properties of (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal?
(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal has a molecular weight of 354.52 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;cyclopropyl(methylidyne)azanium;(2S)-2-methylpentanal is sourced from PubChem (CID 158502325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).