4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid

C19H23BrN2O4 — CID 57047711

IUPAC4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC(Br)C=C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H23BrN2O4/c1-19(2,3)26-18(25)22-11-14(20)9-12(17(23)24)8-13-10-21-16-7-5-4-6-15(13)16/h4-7,9-10,14,21H,8,11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyJRRVLQAENSULGN-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.01
Rot. Bonds6

About 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid

4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (PubChem CID 57047711) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.

Molecular Properties

Compound Name4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
PubChem CID57047711
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Name4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC(Br)C=C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H23BrN2O4/c1-19(2,3)26-18(25)22-11-14(20)9-12(17(23)24)8-13-10-21-16-7-5-4-6-15(13)16/h4-7,9-10,14,21H,8,11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyJRRVLQAENSULGN-UHFFFAOYSA-N
XLogP4.01
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 57211458
2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 54016273
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
3-(1H-indol-3-yl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]propanoic acid
CID 23179336
N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
CID 89387656
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
prop-2-enyl N-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 140937778

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The IUPAC name of 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (CID 57047711) is 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.
What is the SMILES notation for 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The canonical SMILES for 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is CC(C)(C)OC(=O)NCC(Br)C=C(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The InChIKey is JRRVLQAENSULGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-19(2,3)26-18(25)22-11-14(20)9-12(17(23)24)8-13-10-21-16-7-5-4-6-15(13)16/h4-7,9-10,14,21H,8,11H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid has a molecular weight of 423.31 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is sourced from PubChem (CID 57047711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).