(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H26N2O6 — CID 156901408

IUPAC(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCC(=O)Oc1ccc2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2c1
InChIInChI=1S/C20H26N2O6/c1-5-6-17(23)27-13-7-8-15-14(10-13)12(11-21-15)9-16(18(24)25)22-19(26)28-20(2,3)4/h7-8,10-11,16,21H,5-6,9H2,1-4H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyCACYCVIQAGBMSE-INIZCTEOSA-N
MW390.44 g/mol
LogP3.39
Rot. Bonds7

About (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 156901408) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID156901408
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCC(=O)Oc1ccc2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2c1
InChIInChI=1S/C20H26N2O6/c1-5-6-17(23)27-13-7-8-15-14(10-13)12(11-21-15)9-16(18(24)25)22-19(26)28-20(2,3)4/h7-8,10-11,16,21H,5-6,9H2,1-4H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyCACYCVIQAGBMSE-INIZCTEOSA-N
XLogP3.39
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid
CID 139431983
tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate
CID 88979220
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86643510
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-enoxy-1H-indol-3-yl)propanoate
CID 138482456
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate
CID 156901414

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 156901408) is (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCCC(=O)Oc1ccc2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2c1.
What is the InChIKey of (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is CACYCVIQAGBMSE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-5-6-17(23)27-13-7-8-15-14(10-13)12(11-21-15)9-16(18(24)25)22-19(26)28-20(2,3)4/h7-8,10-11,16,21H,5-6,9H2,1-4H3,(H,22,26)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 390.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 156901408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).