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

C19H33N2O10P — CID 129218383

IUPAC(2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCN(C(C)=O)[C@@H](CC(C)C)C(=O)O)OCC1(C)C
InChIInChI=1S/C19H33N2O10P/c1-12(2)9-14(18(25)26)21(13(3)22)11-30-32(27)29-10-19(4,5)16(31-32)17(24)20-8-7-15(23)28-6/h12,14,16H,7-11H2,1-6H3,(H,20,24)(H,25,26)/t14-,16-,32?/m0/s1
InChIKeyAMRCOWYFNNUDJY-KZDHSASYSA-N
MW480.45 g/mol
LogP1.54
Rot. Bonds11

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

(2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid (PubChem CID 129218383) has the molecular formula C19H33N2O10P and a molecular weight of 480.45 g/mol. Its IUPAC name is (2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid
PubChem CID129218383
Molecular FormulaC19H33N2O10P
Molecular Weight480.45 g/mol
Exact Mass480.19
IUPAC Name(2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCN(C(C)=O)[C@@H](CC(C)C)C(=O)O)OCC1(C)C
InChIInChI=1S/C19H33N2O10P/c1-12(2)9-14(18(25)26)21(13(3)22)11-30-32(27)29-10-19(4,5)16(31-32)17(24)20-8-7-15(23)28-6/h12,14,16H,7-11H2,1-6H3,(H,20,24)(H,25,26)/t14-,16-,32?/m0/s1
InChIKeyAMRCOWYFNNUDJY-KZDHSASYSA-N
XLogP1.54
TPSA157.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid (CID 129218383) is (2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCN(C(C)=O)[C@@H](CC(C)C)C(=O)O)OCC1(C)C.
What is the InChIKey of (2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid?
The InChIKey is AMRCOWYFNNUDJY-KZDHSASYSA-N. The full InChI is InChI=1S/C19H33N2O10P/c1-12(2)9-14(18(25)26)21(13(3)22)11-30-32(27)29-10-19(4,5)16(31-32)17(24)20-8-7-15(23)28-6/h12,14,16H,7-11H2,1-6H3,(H,20,24)(H,25,26)/t14-,16-,32?/m0/s1.
What are the key properties of (2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid?
(2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid has a molecular weight of 480.45 g/mol, XLogP of 1.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 129218383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).