[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate

C22H38NO5P — CID 130324165

IUPAC[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCCc1cccc(C(C)CC)c1OP(=O)(COC)N[C@@H](C)C(=O)O[C@H](C)CC
InChIInChI=1S/C22H38NO5P/c1-8-12-19-13-11-14-20(16(4)9-2)21(19)28-29(25,15-26-7)23-18(6)22(24)27-17(5)10-3/h11,13-14,16-18H,8-10,12,15H2,1-7H3,(H,23,25)/t16?,17-,18+,29?/m1/s1
InChIKeyZCYOVAANCWWDKY-COPPVITQSA-N
MW427.52 g/mol
LogP5.65
Rot. Bonds13

About [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate

[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130324165) has the molecular formula C22H38NO5P and a molecular weight of 427.52 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID130324165
Molecular FormulaC22H38NO5P
Molecular Weight427.52 g/mol
Exact Mass427.25
IUPAC Name[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCCc1cccc(C(C)CC)c1OP(=O)(COC)N[C@@H](C)C(=O)O[C@H](C)CC
InChIInChI=1S/C22H38NO5P/c1-8-12-19-13-11-14-20(16(4)9-2)21(19)28-29(25,15-26-7)23-18(6)22(24)27-17(5)10-3/h11,13-14,16-18H,8-10,12,15H2,1-7H3,(H,23,25)/t16?,17-,18+,29?/m1/s1
InChIKeyZCYOVAANCWWDKY-COPPVITQSA-N
XLogP5.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.65
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-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324027
ethyl (2S)-2-[[[4-(4-hydroxy-3,5-dipropylphenyl)-2,6-dipropylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324415
2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene
CID 137470268
(3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid
CID 174884539
ethyl 2-[[(2,6-dimethylphenoxy)-ethylphosphoryl]amino]propanoate
CID 143041195
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
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
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
ethyl (2S)-2-(2,6-dipropylphenoxy)propanoate
CID 125497853
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl (2S)-2-[[1-aminoethoxy(methoxymethyl)phosphoryl]amino]propanoate
CID 170045491
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate (CID 130324165) is [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate is CCCc1cccc(C(C)CC)c1OP(=O)(COC)N[C@@H](C)C(=O)O[C@H](C)CC.
What is the InChIKey of [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is ZCYOVAANCWWDKY-COPPVITQSA-N. The full InChI is InChI=1S/C22H38NO5P/c1-8-12-19-13-11-14-20(16(4)9-2)21(19)28-29(25,15-26-7)23-18(6)22(24)27-17(5)10-3/h11,13-14,16-18H,8-10,12,15H2,1-7H3,(H,23,25)/t16?,17-,18+,29?/m1/s1.
What are the key properties of [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate?
[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 427.52 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130324165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).