2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid

C19H29N2O9P — CID 118879129

IUPAC2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid
SMILESCC(=O)NC(COC(C)(C)C)C(=O)NC(COP(=O)(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H29N2O9P/c1-13(22)20-15(11-28-19(2,3)4)17(23)21-16(18(24)25)12-30-31(26,27)29-10-14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)
InChIKeyKXQXGZFAYXOHDS-UHFFFAOYSA-N
MW460.42 g/mol
LogP1.21
Rot. Bonds12

About 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid

2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid (PubChem CID 118879129) has the molecular formula C19H29N2O9P and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid
PubChem CID118879129
Molecular FormulaC19H29N2O9P
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid
SMILESCC(=O)NC(COC(C)(C)C)C(=O)NC(COP(=O)(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H29N2O9P/c1-13(22)20-15(11-28-19(2,3)4)17(23)21-16(18(24)25)12-30-31(26,27)29-10-14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)
InChIKeyKXQXGZFAYXOHDS-UHFFFAOYSA-N
XLogP1.21
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
benzyl tert-butyl hydrogen phosphate
CID 140989025
(2S)-2-(methylamino)-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-oxobutan-2-yl]-3-phenylpropanamide
CID 122467823
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 98046171
tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
CID 14630980
dibenzyl hydrogen phosphate;silver
CID 85301331
(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 14059342
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
[3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate
CID 91044766

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid (CID 118879129) is 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid is CC(=O)NC(COC(C)(C)C)C(=O)NC(COP(=O)(O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid?
The InChIKey is KXQXGZFAYXOHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O9P/c1-13(22)20-15(11-28-19(2,3)4)17(23)21-16(18(24)25)12-30-31(26,27)29-10-14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27).
What are the key properties of 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid?
2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid has a molecular weight of 460.42 g/mol, XLogP of 1.21, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[hydroxy(phenylmethoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 118879129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).