2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid

C21H30N2O4 — CID 23148320

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
SMILESCCCCCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C21H30N2O4/c1-5-6-9-12-23-14-15(16-10-7-8-11-18(16)23)13-17(19(24)25)22-20(26)27-21(2,3)4/h7-8,10-11,14,17H,5-6,9,12-13H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyPIFBIBHHHHKNHE-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.35
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid (PubChem CID 23148320) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
PubChem CID23148320
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
SMILESCCCCCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C21H30N2O4/c1-5-6-9-12-23-14-15(16-10-7-8-11-18(16)23)13-17(19(24)25)22-20(26)27-21(2,3)4/h7-8,10-11,14,17H,5-6,9,12-13H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyPIFBIBHHHHKNHE-UHFFFAOYSA-N
XLogP4.35
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate
CID 162143540
tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178134933
3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880619
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid
CID 139679248
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid (CID 23148320) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid is CCCCCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid?
The InChIKey is PIFBIBHHHHKNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-6-9-12-23-14-15(16-10-7-8-11-18(16)23)13-17(19(24)25)22-20(26)27-21(2,3)4/h7-8,10-11,14,17H,5-6,9,12-13H2,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid has a molecular weight of 374.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid is sourced from PubChem (CID 23148320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).