ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

C21H34NO5P — CID 130324029

IUPACethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(COC)Oc1c(C(C)C)cccc1[C@H](C)C1CC1
InChIInChI=1S/C21H34NO5P/c1-7-26-21(23)16(5)22-28(24,13-25-6)27-20-18(14(2)3)9-8-10-19(20)15(4)17-11-12-17/h8-10,14-17H,7,11-13H2,1-6H3,(H,22,24)/t15-,16+,28?/m1/s1
InChIKeyKTSUFAARRJYRCI-MMTGPOIRSA-N
MW411.48 g/mol
LogP5.04
Rot. Bonds11

About ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130324029) has the molecular formula C21H34NO5P and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID130324029
Molecular FormulaC21H34NO5P
Molecular Weight411.48 g/mol
Exact Mass411.22
IUPAC Nameethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(COC)Oc1c(C(C)C)cccc1[C@H](C)C1CC1
InChIInChI=1S/C21H34NO5P/c1-7-26-21(23)16(5)22-28(24,13-25-6)27-20-18(14(2)3)9-8-10-19(20)15(4)17-11-12-17/h8-10,14-17H,7,11-13H2,1-6H3,(H,22,24)/t15-,16+,28?/m1/s1
InChIKeyKTSUFAARRJYRCI-MMTGPOIRSA-N
XLogP5.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (CID 130324029) is ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(COC)Oc1c(C(C)C)cccc1[C@H](C)C1CC1.
What is the InChIKey of ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is KTSUFAARRJYRCI-MMTGPOIRSA-N. The full InChI is InChI=1S/C21H34NO5P/c1-7-26-21(23)16(5)22-28(24,13-25-6)27-20-18(14(2)3)9-8-10-19(20)15(4)17-11-12-17/h8-10,14-17H,7,11-13H2,1-6H3,(H,22,24)/t15-,16+,28?/m1/s1.
What are the key properties of ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 411.48 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130324029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).