(2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid

C16H31N3O8S2 — CID 87300906

IUPAC(2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid
SMILESCC(Cc1ccccc1)NC(N)CC[C@H](N)C(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C14H23N3O2.2CH4O3S/c1-10(9-11-5-3-2-4-6-11)17-13(16)8-7-12(15)14(18)19;2*1-5(2,3)4/h2-6,10,12-13,17H,7-9,15-16H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t10?,12-,13?;;/m0../s1
InChIKeyPOTAVQQIWUEDGE-MVQHYTGFSA-N
MW457.57 g/mol
LogP-0.31
Rot. Bonds8

About (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid

(2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid (PubChem CID 87300906) has the molecular formula C16H31N3O8S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid
PubChem CID87300906
Molecular FormulaC16H31N3O8S2
Molecular Weight457.57 g/mol
Exact Mass457.16
IUPAC Name(2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid
SMILESCC(Cc1ccccc1)NC(N)CC[C@H](N)C(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C14H23N3O2.2CH4O3S/c1-10(9-11-5-3-2-4-6-11)17-13(16)8-7-12(15)14(18)19;2*1-5(2,3)4/h2-6,10,12-13,17H,7-9,15-16H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t10?,12-,13?;;/m0../s1
InChIKeyPOTAVQQIWUEDGE-MVQHYTGFSA-N
XLogP-0.31
TPSA210.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 87300907
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine
CID 172706210
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
2-methyl-3-(1-phenylpropan-2-ylamino)butanoic acid
CID 79398614
[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid
CID 87182742
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid?
The IUPAC name of (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid (CID 87300906) is (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid.
What is the SMILES notation for (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid?
The canonical SMILES for (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid is CC(Cc1ccccc1)NC(N)CC[C@H](N)C(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid?
The InChIKey is POTAVQQIWUEDGE-MVQHYTGFSA-N. The full InChI is InChI=1S/C14H23N3O2.2CH4O3S/c1-10(9-11-5-3-2-4-6-11)17-13(16)8-7-12(15)14(18)19;2*1-5(2,3)4/h2-6,10,12-13,17H,7-9,15-16H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t10?,12-,13?;;/m0../s1.
What are the key properties of (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid?
(2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid has a molecular weight of 457.57 g/mol, XLogP of -0.31, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid is sourced from PubChem (CID 87300906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).