3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid

C37H73N2O8PS — CID 67415779

IUPAC3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)CNC1(COCCCP(=O)(O)O)CC1)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C37H73N2O8PS/c1-3-5-7-9-11-13-15-17-19-22-35(40)46-29-34(47-36(41)23-20-18-16-14-12-10-8-6-4-2)31-49-30-33(38)28-39-37(24-25-37)32-45-26-21-27-48(42,43)44/h33-34,39H,3-32,38H2,1-2H3,(H2,42,43,44)/t33-,34-/m1/s1
InChIKeyDIHNJLNKTLXIOT-KKLWWLSJSA-N
MW737.04 g/mol
LogP8.05
Rot. Bonds36

About 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid

3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid (PubChem CID 67415779) has the molecular formula C37H73N2O8PS and a molecular weight of 737.04 g/mol. Its IUPAC name is 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid.

Molecular Properties

Compound Name3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid
PubChem CID67415779
Molecular FormulaC37H73N2O8PS
Molecular Weight737.04 g/mol
Exact Mass736.48
IUPAC Name3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)CNC1(COCCCP(=O)(O)O)CC1)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C37H73N2O8PS/c1-3-5-7-9-11-13-15-17-19-22-35(40)46-29-34(47-36(41)23-20-18-16-14-12-10-8-6-4-2)31-49-30-33(38)28-39-37(24-25-37)32-45-26-21-27-48(42,43)44/h33-34,39H,3-32,38H2,1-2H3,(H2,42,43,44)/t33-,34-/m1/s1
InChIKeyDIHNJLNKTLXIOT-KKLWWLSJSA-N
XLogP8.05
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.04
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid
CID 121440372
[(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 87386527
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 121440366
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 87724737
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid?
The IUPAC name of 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid (CID 67415779) is 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid.
What is the SMILES notation for 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid?
The canonical SMILES for 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid is CCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)CNC1(COCCCP(=O)(O)O)CC1)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid?
The InChIKey is DIHNJLNKTLXIOT-KKLWWLSJSA-N. The full InChI is InChI=1S/C37H73N2O8PS/c1-3-5-7-9-11-13-15-17-19-22-35(40)46-29-34(47-36(41)23-20-18-16-14-12-10-8-6-4-2)31-49-30-33(38)28-39-37(24-25-37)32-45-26-21-27-48(42,43)44/h33-34,39H,3-32,38H2,1-2H3,(H2,42,43,44)/t33-,34-/m1/s1.
What are the key properties of 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid?
3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid has a molecular weight of 737.04 g/mol, XLogP of 8.05, 36 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid is sourced from PubChem (CID 67415779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).