[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid

C17H29N3O6S — CID 87182742

IUPAC[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)O
InChIInChI=1S/C16H25N3O3.CH4O3S/c1-12(11-13-7-3-2-4-8-13)19-15(20)14(17)9-5-6-10-18-16(21)22;1-5(2,3)4/h2-4,7-8,12,14,18H,5-6,9-11,17H2,1H3,(H,19,20)(H,21,22);1H3,(H,2,3,4)/t12-,14-;/m0./s1
InChIKeyXKFJHQVMWJUKBU-KYSPHBLOSA-N
MW403.50 g/mol
LogP1.00
Rot. Bonds9

About [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid

[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid (PubChem CID 87182742) has the molecular formula C17H29N3O6S and a molecular weight of 403.50 g/mol. Its IUPAC name is [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid.

Molecular Properties

Compound Name[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid
PubChem CID87182742
Molecular FormulaC17H29N3O6S
Molecular Weight403.50 g/mol
Exact Mass403.18
IUPAC Name[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)O
InChIInChI=1S/C16H25N3O3.CH4O3S/c1-12(11-13-7-3-2-4-8-13)19-15(20)14(17)9-5-6-10-18-16(21)22;1-5(2,3)4/h2-4,7-8,12,14,18H,5-6,9-11,17H2,1H3,(H,19,20)(H,21,22);1H3,(H,2,3,4)/t12-,14-;/m0./s1
InChIKeyXKFJHQVMWJUKBU-KYSPHBLOSA-N
XLogP1.00
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid with MolForge

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Related Compounds

(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
CID 153352397
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;oxalic acid
CID 25156206
(2S)-2-amino-N-(1-phenylpropan-2-yl)butanamide
CID 79022695
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
CID 159256589
(2S)-2-amino-N-(5-methylhexyl)-3-phenylpropanamide
CID 81433070
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid?
The IUPAC name of [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid (CID 87182742) is [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid.
What is the SMILES notation for [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid?
The canonical SMILES for [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid is CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)O.
What is the InChIKey of [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid?
The InChIKey is XKFJHQVMWJUKBU-KYSPHBLOSA-N. The full InChI is InChI=1S/C16H25N3O3.CH4O3S/c1-12(11-13-7-3-2-4-8-13)19-15(20)14(17)9-5-6-10-18-16(21)22;1-5(2,3)4/h2-4,7-8,12,14,18H,5-6,9-11,17H2,1H3,(H,19,20)(H,21,22);1H3,(H,2,3,4)/t12-,14-;/m0./s1.
What are the key properties of [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid?
[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid has a molecular weight of 403.50 g/mol, XLogP of 1.00, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid is sourced from PubChem (CID 87182742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).