3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid

C16H23N4O9P — CID 176979583

IUPAC3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CN(Cc1cccnc1N(C)C=O)C(=O)OCOP(O)O
InChIInChI=1S/C16H23N4O9P/c1-11(6-14(23)24)18-13(22)8-20(16(25)28-10-29-30(26)27)7-12-4-3-5-17-15(12)19(2)9-21/h3-5,9,11,26-27H,6-8,10H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyYQMGRZVVTHLVEP-UHFFFAOYSA-N
MW446.35 g/mol
LogP-0.22
Rot. Bonds12

About 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid

3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid (PubChem CID 176979583) has the molecular formula C16H23N4O9P and a molecular weight of 446.35 g/mol. Its IUPAC name is 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid
PubChem CID176979583
Molecular FormulaC16H23N4O9P
Molecular Weight446.35 g/mol
Exact Mass446.12
IUPAC Name3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CN(Cc1cccnc1N(C)C=O)C(=O)OCOP(O)O
InChIInChI=1S/C16H23N4O9P/c1-11(6-14(23)24)18-13(22)8-20(16(25)28-10-29-30(26)27)7-12-4-3-5-17-15(12)19(2)9-21/h3-5,9,11,26-27H,6-8,10H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyYQMGRZVVTHLVEP-UHFFFAOYSA-N
XLogP-0.22
TPSA178.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[acetyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetic acid
CID 176979590
3-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid
CID 107147106
3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713
benzyl 2-[[2-[butanoyl(methyl)amino]-3-pyridinyl]methyl-(phosphonooxymethoxycarbonyl)amino]acetate;ethane
CID 176979551
propan-2-yl N-methyl-N-(quinolin-5-ylmethyl)carbamate
CID 135388422
3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 64896477
(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952745
3-amino-N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]butanamide
CID 56760437
2-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyridine-3-carboxylic acid
CID 114198494
3-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 119850372
3-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43240704
3-[(2-methoxypyridine-3-carbonyl)amino]butanoic acid
CID 43360879

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid (CID 176979583) is 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)CN(Cc1cccnc1N(C)C=O)C(=O)OCOP(O)O.
What is the InChIKey of 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid?
The InChIKey is YQMGRZVVTHLVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4O9P/c1-11(6-14(23)24)18-13(22)8-20(16(25)28-10-29-30(26)27)7-12-4-3-5-17-15(12)19(2)9-21/h3-5,9,11,26-27H,6-8,10H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid?
3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid has a molecular weight of 446.35 g/mol, XLogP of -0.22, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[dihydroxyphosphanyloxymethoxycarbonyl-[[2-[formyl(methyl)amino]-3-pyridinyl]methyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 176979583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).