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

C19H34N3O11P — CID 129226748

IUPAC2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCOC(=O)[C@@H](N)C(C)C)OCC1(C)C
InChIInChI=1S/C19H34N3O11P/c1-12(2)14(20)17(25)29-9-8-22-18(26)30-11-32-34(27)31-10-19(3,4)15(33-34)16(24)21-7-6-13(23)28-5/h12,14-15H,6-11,20H2,1-5H3,(H,21,24)(H,22,26)/t14-,15-,34?/m0/s1
InChIKeyBWIGBVLDLIJDOD-ZKGKNJHHSA-N
MW511.47 g/mol
LogP0.44
Rot. Bonds12

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

2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 129226748) has the molecular formula C19H34N3O11P and a molecular weight of 511.47 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate
PubChem CID129226748
Molecular FormulaC19H34N3O11P
Molecular Weight511.47 g/mol
Exact Mass511.19
IUPAC Name2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCOC(=O)[C@@H](N)C(C)C)OCC1(C)C
InChIInChI=1S/C19H34N3O11P/c1-12(2)14(20)17(25)29-9-8-22-18(26)30-11-32-34(27)31-10-19(3,4)15(33-34)16(24)21-7-6-13(23)28-5/h12,14-15H,6-11,20H2,1-5H3,(H,21,24)(H,22,26)/t14-,15-,34?/m0/s1
InChIKeyBWIGBVLDLIJDOD-ZKGKNJHHSA-N
XLogP0.44
TPSA190.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate (CID 129226748) is 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCOC(=O)[C@@H](N)C(C)C)OCC1(C)C.
What is the InChIKey of 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is BWIGBVLDLIJDOD-ZKGKNJHHSA-N. The full InChI is InChI=1S/C19H34N3O11P/c1-12(2)14(20)17(25)29-9-8-22-18(26)30-11-32-34(27)31-10-19(3,4)15(33-34)16(24)21-7-6-13(23)28-5/h12,14-15H,6-11,20H2,1-5H3,(H,21,24)(H,22,26)/t14-,15-,34?/m0/s1.
What are the key properties of 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate?
2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 511.47 g/mol, XLogP of 0.44, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 129226748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).