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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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).