2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid

About 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 89434929) has the molecular formula C17H36N3O10PS and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

Compound Name	2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
PubChem CID	89434929
Molecular Formula	C17H36N3O10PS
Molecular Weight	505.53 g/mol
Exact Mass	505.19
IUPAC Name	2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
SMILES	COC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCP(=O)(O)O)OC
InChI	InChI=1S/C17H36N3O10PS/c1-27-10-13(28-2)11-32-12-14(18)16(22)20-15(9-21)17(23)19-3-4-29-5-6-30-7-8-31(24,25)26/h13-15,21H,3-12,18H2,1-2H3,(H,19,23)(H,20,22)(H2,24,25,26)/t13-,14+,15+/m1/s1
InChIKey	RISBMBCSXHJFPU-ILXRZTDVSA-N
XLogP	-2.49
TPSA	198.90 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds	20
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

The IUPAC name of 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid (CID 89434929) is 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

The canonical SMILES for 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid is COC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCP(=O)(O)O)OC.

What is the InChIKey of 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

The InChIKey is RISBMBCSXHJFPU-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H36N3O10PS/c1-27-10-13(28-2)11-32-12-14(18)16(22)20-15(9-21)17(23)19-3-4-29-5-6-30-7-8-31(24,25)26/h13-15,21H,3-12,18H2,1-2H3,(H,19,23)(H,20,22)(H2,24,25,26)/t13-,14+,15+/m1/s1.

What are the key properties of 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 505.53 g/mol, XLogP of -2.49, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 89434929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).