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

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

methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate (PubChem CID 129226827) has the molecular formula C16H29N2O8P and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name	methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate
PubChem CID	129226827
Molecular Formula	C16H29N2O8P
Molecular Weight	408.39 g/mol
Exact Mass	408.17
IUPAC Name	methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate
SMILES	COC(=O)CCNC(=O)[C@@H]1OP(=O)(N[C@H](C(=O)OC)C(C)C)OCC1(C)C
InChI	InChI=1S/C16H29N2O8P/c1-10(2)12(15(21)24-6)18-27(22)25-9-16(3,4)13(26-27)14(20)17-8-7-11(19)23-5/h10,12-13H,7-9H2,1-6H3,(H,17,20)(H,18,22)/t12-,13-,27?/m0/s1
InChIKey	PHRGENKPLKECFX-JBHUNMRQSA-N
XLogP	1.00
TPSA	129.26 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.39
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate (CID 129226827) is methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(N[C@H](C(=O)OC)C(C)C)OCC1(C)C.

What is the InChIKey of methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate?

The InChIKey is PHRGENKPLKECFX-JBHUNMRQSA-N. The full InChI is InChI=1S/C16H29N2O8P/c1-10(2)12(15(21)24-6)18-27(22)25-9-16(3,4)13(26-27)14(20)17-8-7-11(19)23-5/h10,12-13H,7-9H2,1-6H3,(H,17,20)(H,18,22)/t12-,13-,27?/m0/s1.

What are the key properties of methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate has a molecular weight of 408.39 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 129226827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).