propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate)

C48H51ClF10N3O14P3 — CID 157353081

IUPACpropan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate)
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C18H17F5NO5P.C12H17ClNO4P/c2*1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23;1-9(2)17-12(15)10(3)14-19(13,16)18-11-7-5-4-6-8-11/h2*4-10H,1-3H3,(H,24,26);4-10H,1-3H3,(H,14,16)/t2*10-,30?;10-,19?/m000/s1
InChIKeyBHTLKTYIECXCEW-ZPJKBYLKSA-N
MW1212.30 g/mol
LogP13.10
Rot. Bonds22

About propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate)

propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate) (PubChem CID 157353081) has the molecular formula C48H51ClF10N3O14P3 and a molecular weight of 1212.30 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate).

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate)
PubChem CID157353081
Molecular FormulaC48H51ClF10N3O14P3
Molecular Weight1212.30 g/mol
Exact Mass1211.21
IUPAC Namepropan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate)
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C18H17F5NO5P.C12H17ClNO4P/c2*1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23;1-9(2)17-12(15)10(3)14-19(13,16)18-11-7-5-4-6-8-11/h2*4-10H,1-3H3,(H,24,26);4-10H,1-3H3,(H,14,16)/t2*10-,30?;10-,19?/m000/s1
InChIKeyBHTLKTYIECXCEW-ZPJKBYLKSA-N
XLogP13.10
TPSA212.35 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.30
LogP ≤ 513.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate)?
The IUPAC name of propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate) (CID 157353081) is propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate).
What is the SMILES notation for propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate)?
The canonical SMILES for propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate) is CC(C)OC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate)?
The InChIKey is BHTLKTYIECXCEW-ZPJKBYLKSA-N. The full InChI is InChI=1S/2C18H17F5NO5P.C12H17ClNO4P/c2*1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23;1-9(2)17-12(15)10(3)14-19(13,16)18-11-7-5-4-6-8-11/h2*4-10H,1-3H3,(H,24,26);4-10H,1-3H3,(H,14,16)/t2*10-,30?;10-,19?/m000/s1.
What are the key properties of propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate)?
propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate) has a molecular weight of 1212.30 g/mol, XLogP of 13.10, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;bis(propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate) is sourced from PubChem (CID 157353081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).