(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid

C17H33N3O7S2 — CID 169442795

IUPAC(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
SMILESCC(Cc1ccccc1)NC(=O)[C@@H](N)CCCCN.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C15H25N3O.2CH4O3S/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;2*1-5(2,3)4/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t12?,14-;;/m0../s1
InChIKeyCETWSOHVEGTIBR-IRDULIORSA-N
MW455.60 g/mol
LogP0.20
Rot. Bonds8

About (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid

(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid (PubChem CID 169442795) has the molecular formula C17H33N3O7S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
PubChem CID169442795
Molecular FormulaC17H33N3O7S2
Molecular Weight455.60 g/mol
Exact Mass455.18
IUPAC Name(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
SMILESCC(Cc1ccccc1)NC(=O)[C@@H](N)CCCCN.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C15H25N3O.2CH4O3S/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;2*1-5(2,3)4/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t12?,14-;;/m0../s1
InChIKeyCETWSOHVEGTIBR-IRDULIORSA-N
XLogP0.20
TPSA189.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid
CID 87182742
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
CID 159256589
(2S)-2,6-diamino-N-[1-(2-hydroxyphenyl)propan-2-yl]hexanamide
CID 156568497
[(2S)-6-amino-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]hexan-2-yl]azanium
CID 156803632
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine
CID 172706210
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid?
The IUPAC name of (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid (CID 169442795) is (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid.
What is the SMILES notation for (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid?
The canonical SMILES for (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid is CC(Cc1ccccc1)NC(=O)[C@@H](N)CCCCN.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid?
The InChIKey is CETWSOHVEGTIBR-IRDULIORSA-N. The full InChI is InChI=1S/C15H25N3O.2CH4O3S/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;2*1-5(2,3)4/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t12?,14-;;/m0../s1.
What are the key properties of (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid?
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid has a molecular weight of 455.60 g/mol, XLogP of 0.20, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid is sourced from PubChem (CID 169442795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).