[(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate

C19H38N4O5 — CID 101365740

IUPAC[(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C19H38N4O5/c1-2-3-4-5-6-7-8-11-17(25)27-13-15(24)14-28-18(26)16(20)10-9-12-23-19(21)22/h15-16,24H,2-14,20H2,1H3,(H4,21,22,23)/t15-,16-/m0/s1
InChIKeySHVONLDAGIKNPC-HOTGVXAUSA-N
MW402.54 g/mol
LogP0.96
Rot. Bonds17

About [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate

[(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate (PubChem CID 101365740) has the molecular formula C19H38N4O5 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate.

Molecular Properties

Compound Name[(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
PubChem CID101365740
Molecular FormulaC19H38N4O5
Molecular Weight402.54 g/mol
Exact Mass402.28
IUPAC Name[(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C19H38N4O5/c1-2-3-4-5-6-7-8-11-17(25)27-13-15(24)14-28-18(26)16(20)10-9-12-23-19(21)22/h15-16,24H,2-14,20H2,1H3,(H4,21,22,23)/t15-,16-/m0/s1
InChIKeySHVONLDAGIKNPC-HOTGVXAUSA-N
XLogP0.96
TPSA163.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
CID 11751871
[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate
CID 101365743
[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride
CID 11751870
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate?
The IUPAC name of [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate (CID 101365740) is [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate.
What is the SMILES notation for [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate?
The canonical SMILES for [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate is CCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate?
The InChIKey is SHVONLDAGIKNPC-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H38N4O5/c1-2-3-4-5-6-7-8-11-17(25)27-13-15(24)14-28-18(26)16(20)10-9-12-23-19(21)22/h15-16,24H,2-14,20H2,1H3,(H4,21,22,23)/t15-,16-/m0/s1.
What are the key properties of [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate?
[(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate has a molecular weight of 402.54 g/mol, XLogP of 0.96, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate is sourced from PubChem (CID 101365740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).