(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid

C22H49N4O6P — CID 174589082

IUPAC(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid
SMILESCCCCCCCCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C22H46N4O2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20(21(27)28)17-16-19-26-22(23)24;1-5(2,3)4/h20,25H,2-19H2,1H3,(H,27,28)(H4,23,24,26);(H3,1,2,3,4)/t20-;/m0./s1
InChIKeySDPIODBEHQKDFM-BDQAORGHSA-N
MW496.63 g/mol
LogP3.64
Rot. Bonds21

About (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid

(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid (PubChem CID 174589082) has the molecular formula C22H49N4O6P and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid
PubChem CID174589082
Molecular FormulaC22H49N4O6P
Molecular Weight496.63 g/mol
Exact Mass496.34
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid
SMILESCCCCCCCCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C22H46N4O2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20(21(27)28)17-16-19-26-22(23)24;1-5(2,3)4/h20,25H,2-19H2,1H3,(H,27,28)(H4,23,24,26);(H3,1,2,3,4)/t20-;/m0./s1
InChIKeySDPIODBEHQKDFM-BDQAORGHSA-N
XLogP3.64
TPSA191.49 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 53.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal
CID 175413183
2-(propylamino)tetradecanoic acid
CID 54527307
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
2-(dodecylamino)-6-isothiocyanatohexanoic acid
CID 169308286
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid (CID 174589082) is (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid is CCCCCCCCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)O.O=P(O)(O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid?
The InChIKey is SDPIODBEHQKDFM-BDQAORGHSA-N. The full InChI is InChI=1S/C22H46N4O2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20(21(27)28)17-16-19-26-22(23)24;1-5(2,3)4/h20,25H,2-19H2,1H3,(H,27,28)(H4,23,24,26);(H3,1,2,3,4)/t20-;/m0./s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid?
(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid has a molecular weight of 496.63 g/mol, XLogP of 3.64, 21 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid is sourced from PubChem (CID 174589082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).