2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid

C20H27BN2O6 — CID 174205971

IUPAC2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid
SMILESCCOC(=O)NC(Cc1c[nH]c2cccc(B3OC(C)(C)C(C)(C)O3)c12)C(=O)O
InChIInChI=1S/C20H27BN2O6/c1-6-27-18(26)23-15(17(24)25)10-12-11-22-14-9-7-8-13(16(12)14)21-28-19(2,3)20(4,5)29-21/h7-9,11,15,22H,6,10H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyRYYDLTNDSCRMLJ-UHFFFAOYSA-N
MW402.26 g/mol
LogP2.21
Rot. Bonds6

About 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid

2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid (PubChem CID 174205971) has the molecular formula C20H27BN2O6 and a molecular weight of 402.26 g/mol. Its IUPAC name is 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid
PubChem CID174205971
Molecular FormulaC20H27BN2O6
Molecular Weight402.26 g/mol
Exact Mass402.20
IUPAC Name2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid
SMILESCCOC(=O)NC(Cc1c[nH]c2cccc(B3OC(C)(C)C(C)(C)O3)c12)C(=O)O
InChIInChI=1S/C20H27BN2O6/c1-6-27-18(26)23-15(17(24)25)10-12-11-22-14-9-7-8-13(16(12)14)21-28-19(2,3)20(4,5)29-21/h7-9,11,15,22H,6,10H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyRYYDLTNDSCRMLJ-UHFFFAOYSA-N
XLogP2.21
TPSA109.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 154350626
3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 131751011
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167733017
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
(2S)-3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethoxycarbonylamino)propanoic acid
CID 54197269
(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11036086
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817212
2-(ethoxycarbonylamino)-3-(furan-2-yl)propanoic acid
CID 68697822
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 170881860

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid (CID 174205971) is 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid is CCOC(=O)NC(Cc1c[nH]c2cccc(B3OC(C)(C)C(C)(C)O3)c12)C(=O)O.
What is the InChIKey of 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid?
The InChIKey is RYYDLTNDSCRMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O6/c1-6-27-18(26)23-15(17(24)25)10-12-11-22-14-9-7-8-13(16(12)14)21-28-19(2,3)20(4,5)29-21/h7-9,11,15,22H,6,10H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid?
2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid has a molecular weight of 402.26 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 174205971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).