2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid

C22H29N4O6P — CID 10310938

IUPAC2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
SMILESCC(C)C(NC(=O)CCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C22H29N4O6P/c1-14(2)20(26-18(27)12-11-15-7-4-3-5-8-15)33(30,31)32-19(21(28)29)16-9-6-10-17(13-16)25-22(23)24/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H4,23,24,25)
InChIKeyFCWKSOJGKKFIAW-UHFFFAOYSA-N
MW476.47 g/mol
LogP2.65
Rot. Bonds11

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

2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid (PubChem CID 10310938) has the molecular formula C22H29N4O6P and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
PubChem CID10310938
Molecular FormulaC22H29N4O6P
Molecular Weight476.47 g/mol
Exact Mass476.18
IUPAC Name2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
SMILESCC(C)C(NC(=O)CCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C22H29N4O6P/c1-14(2)20(26-18(27)12-11-15-7-4-3-5-8-15)33(30,31)32-19(21(28)29)16-9-6-10-17(13-16)25-22(23)24/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H4,23,24,25)
InChIKeyFCWKSOJGKKFIAW-UHFFFAOYSA-N
XLogP2.65
TPSA177.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid
CID 20592162
2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid
CID 11979179
2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid
CID 91290414
6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592136
[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 87375945
2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 10171753
(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
CID 12989019
1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen
CID 158841027
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 94514836
6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid
CID 22718004
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
1-(3-phenylpropanoylamino)ethyl acetate
CID 174586690

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid?
The IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid (CID 10310938) is 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid?
The canonical SMILES for 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid is CC(C)C(NC(=O)CCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(N=C(N)N)c1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid?
The InChIKey is FCWKSOJGKKFIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N4O6P/c1-14(2)20(26-18(27)12-11-15-7-4-3-5-8-15)33(30,31)32-19(21(28)29)16-9-6-10-17(13-16)25-22(23)24/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H4,23,24,25).
What are the key properties of 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid?
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid has a molecular weight of 476.47 g/mol, XLogP of 2.65, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid is sourced from PubChem (CID 10310938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).