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

C24H42N3O13P — CID 129226743

IUPAC2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCOC(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)OCC1(C)C
InChIInChI=1S/C24H42N3O13P/c1-15(2)12-36-23(32)27-18(16(3)4)21(30)35-11-10-26-22(31)37-14-39-41(33)38-13-24(5,6)19(40-41)20(29)25-9-8-17(28)34-7/h15-16,18-19H,8-14H2,1-7H3,(H,25,29)(H,26,31)(H,27,32)/t18-,19-,41?/m0/s1
InChIKeyFLYPPHZECWZRKM-PFIANJPLSA-N
MW611.58 g/mol
LogP1.87
Rot. Bonds15

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

2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate (PubChem CID 129226743) has the molecular formula C24H42N3O13P and a molecular weight of 611.58 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)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate.

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)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
PubChem CID129226743
Molecular FormulaC24H42N3O13P
Molecular Weight611.58 g/mol
Exact Mass611.25
IUPAC Name2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCOC(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)OCC1(C)C
InChIInChI=1S/C24H42N3O13P/c1-15(2)12-36-23(32)27-18(16(3)4)21(30)35-11-10-26-22(31)37-14-39-41(33)38-13-24(5,6)19(40-41)20(29)25-9-8-17(28)34-7/h15-16,18-19H,8-14H2,1-7H3,(H,25,29)(H,26,31)(H,27,32)/t18-,19-,41?/m0/s1
InChIKeyFLYPPHZECWZRKM-PFIANJPLSA-N
XLogP1.87
TPSA203.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate?
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)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate (CID 129226743) is 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate.
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)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate?
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)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCOC(=O)[C@@H](NC(=O)OCC(C)C)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)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate?
The InChIKey is FLYPPHZECWZRKM-PFIANJPLSA-N. The full InChI is InChI=1S/C24H42N3O13P/c1-15(2)12-36-23(32)27-18(16(3)4)21(30)35-11-10-26-22(31)37-14-39-41(33)38-13-24(5,6)19(40-41)20(29)25-9-8-17(28)34-7/h15-16,18-19H,8-14H2,1-7H3,(H,25,29)(H,26,31)(H,27,32)/t18-,19-,41?/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)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate?
2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate has a molecular weight of 611.58 g/mol, XLogP of 1.87, 15 rotatable bonds, 3 hydrogen bond donors, and 13 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)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate is sourced from PubChem (CID 129226743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).