disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate

C32H26NNa2O8P — CID 102591455

IUPACdisodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate
SMILESO=C([O-])[C@H](Cc1ccc(C(=O)P(=O)(O)OCc2ccccc2)cc1)/N=C(\[O-])OCC1c2ccccc2-c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C32H28NO8P.2Na/c34-30(35)29(33-32(37)40-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28)18-21-14-16-23(17-15-21)31(36)42(38,39)41-19-22-8-2-1-3-9-22;;/h1-17,28-29H,18-20H2,(H,33,37)(H,34,35)(H,38,39);;/q;2*+1/p-2/t29-;;/m0../s1
InChIKeyOVQXQYLVPVRMOC-UJXPALLWSA-L
MW629.51 g/mol
LogP-2.56
Rot. Bonds11

About disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate

disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate (PubChem CID 102591455) has the molecular formula C32H26NNa2O8P and a molecular weight of 629.51 g/mol. Its IUPAC name is disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate.

Molecular Properties

Compound Namedisodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate
PubChem CID102591455
Molecular FormulaC32H26NNa2O8P
Molecular Weight629.51 g/mol
Exact Mass629.12
IUPAC Namedisodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate
SMILESO=C([O-])[C@H](Cc1ccc(C(=O)P(=O)(O)OCc2ccccc2)cc1)/N=C(\[O-])OCC1c2ccccc2-c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C32H28NO8P.2Na/c34-30(35)29(33-32(37)40-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28)18-21-14-16-23(17-15-21)31(36)42(38,39)41-19-22-8-2-1-3-9-22;;/h1-17,28-29H,18-20H2,(H,33,37)(H,34,35)(H,38,39);;/q;2*+1/p-2/t29-;;/m0../s1
InChIKeyOVQXQYLVPVRMOC-UJXPALLWSA-L
XLogP-2.56
TPSA148.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.51
LogP ≤ 5-2.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[hydroxy(phenylmethoxy)phosphoryl]phenyl]propanoic acid
CID 139211124
1-(9H-fluoren-9-ylmethoxy)-N-(1-methoxy-1-oxopentan-2-yl)methanimidate
CID 58785977
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid
CID 71011165
[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-(9H-fluoren-9-ylmethoxycarbonyl)-oxidophosphanium
CID 175830233
(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]oxybutanoic acid
CID 92754200
CID 119079653
CID 119079653
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
1-(9H-fluoren-9-ylmethoxy)-N-[5-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-6-oxoheptyl]methanimidate
CID 59467860
(2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate
CID 86307440
(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid
CID 15339931
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate?
The IUPAC name of disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate (CID 102591455) is disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate.
What is the SMILES notation for disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate?
The canonical SMILES for disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate is O=C([O-])[C@H](Cc1ccc(C(=O)P(=O)(O)OCc2ccccc2)cc1)/N=C(\[O-])OCC1c2ccccc2-c2ccccc21.[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate?
The InChIKey is OVQXQYLVPVRMOC-UJXPALLWSA-L. The full InChI is InChI=1S/C32H28NO8P.2Na/c34-30(35)29(33-32(37)40-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28)18-21-14-16-23(17-15-21)31(36)42(38,39)41-19-22-8-2-1-3-9-22;;/h1-17,28-29H,18-20H2,(H,33,37)(H,34,35)(H,38,39);;/q;2*+1/p-2/t29-;;/m0../s1.
What are the key properties of disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate?
disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate has a molecular weight of 629.51 g/mol, XLogP of -2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]carbonylphenyl]propanoate is sourced from PubChem (CID 102591455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).