(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate

C15H24N5O3+ — CID 7009551

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/p+1/t11-,12-/m0/s1
InChIKeyOZILORBBPKKGRI-RYUDHWBXSA-O
MW322.39 g/mol
LogP-4.79
Rot. Bonds9

About (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate

(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate (PubChem CID 7009551) has the molecular formula C15H24N5O3+ and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
PubChem CID7009551
Molecular FormulaC15H24N5O3+
Molecular Weight322.39 g/mol
Exact Mass322.19
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/p+1/t11-,12-/m0/s1
InChIKeyOZILORBBPKKGRI-RYUDHWBXSA-O
XLogP-4.79
TPSA162.88 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-4.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 7018719
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 7408523
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
CID 7009611
(2R)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
CID 7075271
(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
CID 7075269
[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 7015206
[4-azaniumyl-5-[[1-[[1-carboxy-4-(diaminomethylideneazaniumyl)butyl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 21035894
[(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 177073048
(2S)-2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 6992311
(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 36688527
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 7408572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate (CID 7009551) is (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate is NC(N)=[NH+]CCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate?
The InChIKey is OZILORBBPKKGRI-RYUDHWBXSA-O. The full InChI is InChI=1S/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/p+1/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate has a molecular weight of 322.39 g/mol, XLogP of -4.79, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate is sourced from PubChem (CID 7009551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).