(2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid

C18H33N2O8P — CID 137360278

IUPAC(2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC(C)(C)C)O1)C(=O)O
InChIInChI=1S/C18H33N2O8P/c1-11(2)13(16(23)24)20-29(25)26-10-18(6,7)14(28-29)15(22)19-9-8-12(21)27-17(3,4)5/h11,13-14H,8-10H2,1-7H3,(H,19,22)(H,20,25)(H,23,24)/t13-,14-,29?/m0/s1
InChIKeyOMSAGJOAQCIZDU-JFCOJJNWSA-N
MW436.44 g/mol
LogP2.08
Rot. Bonds8

About (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid

(2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid (PubChem CID 137360278) has the molecular formula C18H33N2O8P and a molecular weight of 436.44 g/mol. Its IUPAC name is (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
PubChem CID137360278
Molecular FormulaC18H33N2O8P
Molecular Weight436.44 g/mol
Exact Mass436.20
IUPAC Name(2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC(C)(C)C)O1)C(=O)O
InChIInChI=1S/C18H33N2O8P/c1-11(2)13(16(23)24)20-29(25)26-10-18(6,7)14(28-29)15(22)19-9-8-12(21)27-17(3,4)5/h11,13-14H,8-10H2,1-7H3,(H,19,22)(H,20,25)(H,23,24)/t13-,14-,29?/m0/s1
InChIKeyOMSAGJOAQCIZDU-JFCOJJNWSA-N
XLogP2.08
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360517
2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
CID 146225969
2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360656
2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226639
2,3-dihydro-1H-inden-2-yl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226905
(2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid
CID 149104745
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-phenoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl](15N)amino](1,2,3-13C3)propanoate
CID 151362118
methyl 3-[[(4R)-2-(2-acetamidoethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360340
[(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218247
methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 139351186
methyl 3-[[(2R,4R)-5,5-dimethyl-2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226736
methyl 3-[[(2S,4R)-2-(1-cyanocyclohexa-2,4-dien-1-yl)oxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid (CID 137360278) is (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid is CC(C)[C@H](NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC(C)(C)C)O1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid?
The InChIKey is OMSAGJOAQCIZDU-JFCOJJNWSA-N. The full InChI is InChI=1S/C18H33N2O8P/c1-11(2)13(16(23)24)20-29(25)26-10-18(6,7)14(28-29)15(22)19-9-8-12(21)27-17(3,4)5/h11,13-14H,8-10H2,1-7H3,(H,19,22)(H,20,25)(H,23,24)/t13-,14-,29?/m0/s1.
What are the key properties of (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid?
(2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 436.44 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 137360278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).