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

C13H23N2O8P — CID 129218207

IUPAC(2S)-2-[[(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]1OP(=O)(N[C@@H](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-JRQIBCFYSA-N
MW366.31 g/mol
LogP0.28
Rot. Bonds7

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

(2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid (PubChem CID 129218207) has the molecular formula C13H23N2O8P and a molecular weight of 366.31 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
PubChem CID129218207
Molecular FormulaC13H23N2O8P
Molecular Weight366.31 g/mol
Exact Mass366.12
IUPAC Name(2S)-2-[[(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]1OP(=O)(N[C@@H](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-JRQIBCFYSA-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 (2S)-2-[[(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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Related Compounds

Phosphopantothenic acid
CID 41635
3-((2-Hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino)propanoic acid
CID 131
(R)-4'-phosphonatopantothenate(3-)
CID 16755653
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218169
beta-Alanine, N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonoxy)butyl)-, calcium salt (1:1), (R)-
CID 41634
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl butanoate
CID 129218195
[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218273
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218336
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate
CID 129218419
3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129218840
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129227092
[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 162670865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(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 (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid (CID 129218207) is (2S)-2-[[(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 (2S)-2-[[(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 (2S)-2-[[(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]1OP(=O)(N[C@@H](C)C(=O)O)OCC1(C)C.
What is the InChIKey of (2S)-2-[[(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-JRQIBCFYSA-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 (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?
(2S)-2-[[(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 (2S)-2-[[(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 129218207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).