2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid

C13H23N2O8P — CID 137360517

IUPAC2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(NC(C)C(=O)O)OCC1(C)C
InChIInChI=1S/C13H23N2O8P/c1-8(12(18)19)15-24(20)22-7-13(2,3)10(23-24)11(17)14-6-5-9(16)21-4/h8,10H,5-7H2,1-4H3,(H,14,17)(H,15,20)(H,18,19)/t8?,10-,24+/m0/s1
InChIKeyFLDHXRYOEUGOCO-ACXNLRPDSA-N
MW366.31 g/mol
LogP0.28
Rot. Bonds7

About 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid

2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid (PubChem CID 137360517) has the molecular formula C13H23N2O8P and a molecular weight of 366.31 g/mol. Its IUPAC name is 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
PubChem CID137360517
Molecular FormulaC13H23N2O8P
Molecular Weight366.31 g/mol
Exact Mass366.12
IUPAC Name2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(NC(C)C(=O)O)OCC1(C)C
InChIInChI=1S/C13H23N2O8P/c1-8(12(18)19)15-24(20)22-7-13(2,3)10(23-24)11(17)14-6-5-9(16)21-4/h8,10H,5-7H2,1-4H3,(H,14,17)(H,15,20)(H,18,19)/t8?,10-,24+/m0/s1
InChIKeyFLDHXRYOEUGOCO-ACXNLRPDSA-N
XLogP0.28
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360656
2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226639
2,3-dihydro-1H-inden-2-yl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226905
(2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
CID 137360278
2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
CID 137360539
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate
CID 151362118
methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360340
2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
CID 146225969
2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-pyridin-3-ylpropanoate
CID 139351138
methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-phenylmethoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226839
(2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid
CID 149104745
methyl 3-[[(2S,4R)-2-(1-cyanocyclohexa-2,4-dien-1-yl)oxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360577

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?
The IUPAC name of 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid (CID 137360517) is 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(NC(C)C(=O)O)OCC1(C)C.
What is the InChIKey of 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?
The InChIKey is FLDHXRYOEUGOCO-ACXNLRPDSA-N. The full InChI is InChI=1S/C13H23N2O8P/c1-8(12(18)19)15-24(20)22-7-13(2,3)10(23-24)11(17)14-6-5-9(16)21-4/h8,10H,5-7H2,1-4H3,(H,14,17)(H,15,20)(H,18,19)/t8?,10-,24+/m0/s1.
What are the key properties of 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?
2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid has a molecular weight of 366.31 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid is sourced from PubChem (CID 137360517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).