(2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C63H122N4O11S — CID 121349905

IUPAC(2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@](C)(OC(=O)CCCCCCCCCCCCCCC)SC[C@@H](N)C(=O)OC(=O)CCCCCCCCCCCCCCC.NCCCCC(N)C(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C54H103NO7S.C9H19N3O4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-50(56)60-48-54(4,62-52(58)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)63-47-49(55)53(59)61-51(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2;10-4-2-1-3-6(11)9(15)16-5-7(12)8(13)14/h49H,5-48,55H2,1-4H3;6-7H,1-5,10-12H2,(H,13,14)/t49-,54-;6?,7-/m10/s1
InChIKeyQNWLGUQLQLDLMK-NOUVNPKDSA-N
MW1143.75 g/mol
LogP14.76
Rot. Bonds57

About (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

(2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 121349905) has the molecular formula C63H122N4O11S and a molecular weight of 1143.75 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID121349905
Molecular FormulaC63H122N4O11S
Molecular Weight1143.75 g/mol
Exact Mass1142.88
IUPAC Name(2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@](C)(OC(=O)CCCCCCCCCCCCCCC)SC[C@@H](N)C(=O)OC(=O)CCCCCCCCCCCCCCC.NCCCCC(N)C(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C54H103NO7S.C9H19N3O4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-50(56)60-48-54(4,62-52(58)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)63-47-49(55)53(59)61-51(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2;10-4-2-1-3-6(11)9(15)16-5-7(12)8(13)14/h49H,5-48,55H2,1-4H3;6-7H,1-5,10-12H2,(H,13,14)/t49-,54-;6?,7-/m10/s1
InChIKeyQNWLGUQLQLDLMK-NOUVNPKDSA-N
XLogP14.76
TPSA263.65 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds57
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.75
LogP ≤ 514.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
(2S)-2-amino-3-octadecanoyloxypropanoic acid
CID 140580797
[(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 173050235
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
[2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate
CID 22880400
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 121349905) is (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@](C)(OC(=O)CCCCCCCCCCCCCCC)SC[C@@H](N)C(=O)OC(=O)CCCCCCCCCCCCCCC.NCCCCC(N)C(=O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is QNWLGUQLQLDLMK-NOUVNPKDSA-N. The full InChI is InChI=1S/C54H103NO7S.C9H19N3O4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-50(56)60-48-54(4,62-52(58)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)63-47-49(55)53(59)61-51(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2;10-4-2-1-3-6(11)9(15)16-5-7(12)8(13)14/h49H,5-48,55H2,1-4H3;6-7H,1-5,10-12H2,(H,13,14)/t49-,54-;6?,7-/m10/s1.
What are the key properties of (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
(2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1143.75 g/mol, XLogP of 14.76, 57 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,6-diaminohexanoyloxy)propanoic acid;[(2R)-2-[(2S)-2-amino-3-hexadecanoyloxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 121349905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).