[(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium

C16H28N3O+ — CID 142547448

IUPAC[(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium
SMILESCN[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)Cc1ccccc1
InChIInChI=1S/C16H27N3O/c1-13(12-14-8-4-3-5-9-14)19-16(20)15(18-2)10-6-7-11-17/h3-5,8-9,13,15,18H,6-7,10-12,17H2,1-2H3,(H,19,20)/p+1/t13-,15-/m0/s1
InChIKeyCTWPCRCOKPHHPS-ZFWWWQNUSA-O
MW278.42 g/mol
LogP0.73
Rot. Bonds9

About [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium

[(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium (PubChem CID 142547448) has the molecular formula C16H28N3O+ and a molecular weight of 278.42 g/mol. Its IUPAC name is [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium.

Molecular Properties

Compound Name[(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium
PubChem CID142547448
Molecular FormulaC16H28N3O+
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name[(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium
SMILESCN[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)Cc1ccccc1
InChIInChI=1S/C16H27N3O/c1-13(12-14-8-4-3-5-9-14)19-16(20)15(18-2)10-6-7-11-17/h3-5,8-9,13,15,18H,6-7,10-12,17H2,1-2H3,(H,19,20)/p+1/t13-,15-/m0/s1
InChIKeyCTWPCRCOKPHHPS-ZFWWWQNUSA-O
XLogP0.73
TPSA68.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium with MolForge

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Related Compounds

[(2S)-6-amino-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]hexan-2-yl]azanium
CID 156803632
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
2-(chloroamino)-N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 89079838
2,2-diphenyl-N-[(2R)-1-phenylpropan-2-yl]acetamide
CID 1375536
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 70540620
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide
CID 167095807
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 54852739

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium?
The IUPAC name of [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium (CID 142547448) is [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium.
What is the SMILES notation for [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium?
The canonical SMILES for [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium is CN[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)Cc1ccccc1.
What is the InChIKey of [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium?
The InChIKey is CTWPCRCOKPHHPS-ZFWWWQNUSA-O. The full InChI is InChI=1S/C16H27N3O/c1-13(12-14-8-4-3-5-9-14)19-16(20)15(18-2)10-6-7-11-17/h3-5,8-9,13,15,18H,6-7,10-12,17H2,1-2H3,(H,19,20)/p+1/t13-,15-/m0/s1.
What are the key properties of [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium?
[(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium has a molecular weight of 278.42 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium is sourced from PubChem (CID 142547448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).