methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate

C19H29N2O5P — CID 122215678

IUPACmethyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C19H29N2O5P/c1-13(2)25-27(23,26-14(3)4)12-21-18(19(22)24-5)10-15-11-20-17-9-7-6-8-16(15)17/h6-9,11,13-14,18,20-21H,10,12H2,1-5H3/t18-/m0/s1
InChIKeyKJDFPVPKHHFUSN-SFHVURJKSA-N
MW396.42 g/mol
LogP3.84
Rot. Bonds10

About methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 122215678) has the molecular formula C19H29N2O5P and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate
PubChem CID122215678
Molecular FormulaC19H29N2O5P
Molecular Weight396.42 g/mol
Exact Mass396.18
IUPAC Namemethyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C19H29N2O5P/c1-13(2)25-27(23,26-14(3)4)12-21-18(19(22)24-5)10-15-11-20-17-9-7-6-8-16(15)17/h6-9,11,13-14,18,20-21H,10,12H2,1-5H3/t18-/m0/s1
InChIKeyKJDFPVPKHHFUSN-SFHVURJKSA-N
XLogP3.84
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 10620877
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate (CID 122215678) is methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is KJDFPVPKHHFUSN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29N2O5P/c1-13(2)25-27(23,26-14(3)4)12-21-18(19(22)24-5)10-15-11-20-17-9-7-6-8-16(15)17/h6-9,11,13-14,18,20-21H,10,12H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 396.42 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 122215678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).