lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate

C19H29LiNO5P — CID 67787855

IUPAClithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate
SMILESCC(NCC(O)CP(=O)([O-])CC1CCCCC1)c1ccc(C(=O)O)cc1.[Li+]
InChIInChI=1S/C19H30NO5P.Li/c1-14(16-7-9-17(10-8-16)19(22)23)20-11-18(21)13-26(24,25)12-15-5-3-2-4-6-15;/h7-10,14-15,18,20-21H,2-6,11-13H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyTXCPVMQLQAXCDA-UHFFFAOYSA-M
MW389.36 g/mol
LogP-0.38
Rot. Bonds9

About lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate

lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate (PubChem CID 67787855) has the molecular formula C19H29LiNO5P and a molecular weight of 389.36 g/mol. Its IUPAC name is lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate.

Molecular Properties

Compound Namelithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate
PubChem CID67787855
Molecular FormulaC19H29LiNO5P
Molecular Weight389.36 g/mol
Exact Mass389.19
IUPAC Namelithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate
SMILESCC(NCC(O)CP(=O)([O-])CC1CCCCC1)c1ccc(C(=O)O)cc1.[Li+]
InChIInChI=1S/C19H30NO5P.Li/c1-14(16-7-9-17(10-8-16)19(22)23)20-11-18(21)13-26(24,25)12-15-5-3-2-4-6-15;/h7-10,14-15,18,20-21H,2-6,11-13H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyTXCPVMQLQAXCDA-UHFFFAOYSA-M
XLogP-0.38
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate?
The IUPAC name of lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate (CID 67787855) is lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate.
What is the SMILES notation for lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate?
The canonical SMILES for lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate is CC(NCC(O)CP(=O)([O-])CC1CCCCC1)c1ccc(C(=O)O)cc1.[Li+].
What is the InChIKey of lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate?
The InChIKey is TXCPVMQLQAXCDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30NO5P.Li/c1-14(16-7-9-17(10-8-16)19(22)23)20-11-18(21)13-26(24,25)12-15-5-3-2-4-6-15;/h7-10,14-15,18,20-21H,2-6,11-13H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1.
What are the key properties of lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate?
lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate has a molecular weight of 389.36 g/mol, XLogP of -0.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [3-[1-(4-carboxyphenyl)ethylamino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinate is sourced from PubChem (CID 67787855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).