methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C20H36N3O10P — CID 129227070

IUPACmethyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H](N)C(C)(C)COP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1
InChIInChI=1S/C20H36N3O10P/c1-19(2,15(21)17(26)22-9-7-13(24)29-5)11-31-34(28)32-12-20(3,4)16(33-34)18(27)23-10-8-14(25)30-6/h15-16H,7-12,21H2,1-6H3,(H,22,26)(H,23,27)/t15-,16-,34?/m0/s1
InChIKeySXDHAPOLWPHFNG-CFANGXOFSA-N
MW509.49 g/mol
LogP0.26
Rot. Bonds12

About methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 129227070) has the molecular formula C20H36N3O10P and a molecular weight of 509.49 g/mol. Its IUPAC name is methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID129227070
Molecular FormulaC20H36N3O10P
Molecular Weight509.49 g/mol
Exact Mass509.21
IUPAC Namemethyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H](N)C(C)(C)COP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1
InChIInChI=1S/C20H36N3O10P/c1-19(2,15(21)17(26)22-9-7-13(24)29-5)11-31-34(28)32-12-20(3,4)16(33-34)18(27)23-10-8-14(25)30-6/h15-16H,7-12,21H2,1-6H3,(H,22,26)(H,23,27)/t15-,16-,34?/m0/s1
InChIKeySXDHAPOLWPHFNG-CFANGXOFSA-N
XLogP0.26
TPSA181.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 129227070) is methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H](N)C(C)(C)COP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1.
What is the InChIKey of methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is SXDHAPOLWPHFNG-CFANGXOFSA-N. The full InChI is InChI=1S/C20H36N3O10P/c1-19(2,15(21)17(26)22-9-7-13(24)29-5)11-31-34(28)32-12-20(3,4)16(33-34)18(27)23-10-8-14(25)30-6/h15-16H,7-12,21H2,1-6H3,(H,22,26)(H,23,27)/t15-,16-,34?/m0/s1.
What are the key properties of methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 509.49 g/mol, XLogP of 0.26, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129227070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).