2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid

C22H29N4O7P — CID 10195795

IUPAC2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid
SMILESCC(C)CC(NC(=O)OCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C22H29N4O7P/c1-14(2)11-18(26-22(29)32-13-15-7-4-3-5-8-15)34(30,31)33-19(20(27)28)16-9-6-10-17(12-16)25-21(23)24/h3-10,12,14,18-19H,11,13H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H4,23,24,25)
InChIKeyITTGBLDKHRUUSP-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.22
Rot. Bonds11

About 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid

2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid (PubChem CID 10195795) has the molecular formula C22H29N4O7P and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid
PubChem CID10195795
Molecular FormulaC22H29N4O7P
Molecular Weight492.47 g/mol
Exact Mass492.18
IUPAC Name2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid
SMILESCC(C)CC(NC(=O)OCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C22H29N4O7P/c1-14(2)11-18(26-22(29)32-13-15-7-4-3-5-8-15)34(30,31)33-19(20(27)28)16-9-6-10-17(12-16)25-21(23)24/h3-10,12,14,18-19H,11,13H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H4,23,24,25)
InChIKeyITTGBLDKHRUUSP-UHFFFAOYSA-N
XLogP3.22
TPSA186.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938
2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid
CID 91290414
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
CID 10020078
2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid
CID 11979179
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid
CID 5487348
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamate
CID 23316640

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid?
The IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid (CID 10195795) is 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid?
The canonical SMILES for 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid is CC(C)CC(NC(=O)OCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(N=C(N)N)c1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid?
The InChIKey is ITTGBLDKHRUUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N4O7P/c1-14(2)11-18(26-22(29)32-13-15-7-4-3-5-8-15)34(30,31)33-19(20(27)28)16-9-6-10-17(12-16)25-21(23)24/h3-10,12,14,18-19H,11,13H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H4,23,24,25).
What are the key properties of 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid?
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid has a molecular weight of 492.47 g/mol, XLogP of 3.22, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid is sourced from PubChem (CID 10195795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).