(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H28N2O4 — CID 11036086

IUPAC(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)=CCc1cccc2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c12
InChIInChI=1S/C21H28N2O4/c1-13(2)9-10-14-7-6-8-16-18(14)15(12-22-16)11-17(19(24)25)23-20(26)27-21(3,4)5/h6-9,12,17,22H,10-11H2,1-5H3,(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyPPNARLYETPMENE-KRWDZBQOSA-N
MW372.47 g/mol
LogP4.20
Rot. Bonds6

About (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11036086) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11036086
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)=CCc1cccc2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c12
InChIInChI=1S/C21H28N2O4/c1-13(2)9-10-14-7-6-8-16-18(14)15(12-22-16)11-17(19(24)25)23-20(26)27-21(3,4)5/h6-9,12,17,22H,10-11H2,1-5H3,(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyPPNARLYETPMENE-KRWDZBQOSA-N
XLogP4.20
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate
CID 25200966
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
3-(7-amino-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166609288
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11036086) is (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)=CCc1cccc2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c12.
What is the InChIKey of (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PPNARLYETPMENE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13(2)9-10-14-7-6-8-16-18(14)15(12-22-16)11-17(19(24)25)23-20(26)27-21(3,4)5/h6-9,12,17,22H,10-11H2,1-5H3,(H,23,26)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 372.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11036086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).