(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid

C22H44N4O3 — CID 11223678

IUPAC(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
InChIKeyDENIQPHQUIGDJZ-IBGZPJMESA-N
MW412.62 g/mol
LogP4.09
Rot. Bonds20

About (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid (PubChem CID 11223678) has the molecular formula C22H44N4O3 and a molecular weight of 412.62 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid
PubChem CID11223678
Molecular FormulaC22H44N4O3
Molecular Weight412.62 g/mol
Exact Mass412.34
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
InChIKeyDENIQPHQUIGDJZ-IBGZPJMESA-N
XLogP4.09
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.09
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid (CID 11223678) is (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid?
The InChIKey is DENIQPHQUIGDJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid has a molecular weight of 412.62 g/mol, XLogP of 4.09, 20 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoic acid is sourced from PubChem (CID 11223678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).