propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

C23H38NO5P — CID 130324027

IUPACpropan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCC(C)c1cccc([C@H](C)C2CC2)c1OP(=O)(COC)N[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/C23H38NO5P/c1-8-16(4)20-10-9-11-21(17(5)19-12-13-19)22(20)29-30(26,14-27-7)24-18(6)23(25)28-15(2)3/h9-11,15-19H,8,12-14H2,1-7H3,(H,24,26)/t16?,17-,18+,30?/m1/s1
InChIKeyQXPSCFKNAHTYPX-SSOQOJFPSA-N
MW439.53 g/mol
LogP5.82
Rot. Bonds12

About propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130324027) has the molecular formula C23H38NO5P and a molecular weight of 439.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID130324027
Molecular FormulaC23H38NO5P
Molecular Weight439.53 g/mol
Exact Mass439.25
IUPAC Namepropan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCC(C)c1cccc([C@H](C)C2CC2)c1OP(=O)(COC)N[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/C23H38NO5P/c1-8-16(4)20-10-9-11-21(17(5)19-12-13-19)22(20)29-30(26,14-27-7)24-18(6)23(25)28-15(2)3/h9-11,15-19H,8,12-14H2,1-7H3,(H,24,26)/t16?,17-,18+,30?/m1/s1
InChIKeyQXPSCFKNAHTYPX-SSOQOJFPSA-N
XLogP5.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130300917
[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324165
2-[[[2,6-bis[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174884503
1-butan-2-yl-3-(1-cyclopropylethyl)-2-methoxybenzene
CID 118911595
ethyl 2-[[[2-(1-cyclopropylethyl)-4-[3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 174938191
1-butan-2-yl-3-(1-cyclopropylethyl)-2-methoxybenzene;ethane
CID 144742858
2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 175315690
ethyl 3-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]propanoate
CID 158124555
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
2-[[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]butanoic acid
CID 118899043

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (CID 130324027) is propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is CCC(C)c1cccc([C@H](C)C2CC2)c1OP(=O)(COC)N[C@@H](C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is QXPSCFKNAHTYPX-SSOQOJFPSA-N. The full InChI is InChI=1S/C23H38NO5P/c1-8-16(4)20-10-9-11-21(17(5)19-12-13-19)22(20)29-30(26,14-27-7)24-18(6)23(25)28-15(2)3/h9-11,15-19H,8,12-14H2,1-7H3,(H,24,26)/t16?,17-,18+,30?/m1/s1.
What are the key properties of propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 439.53 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130324027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).